(2S)-2-[(5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-1H-pyrazol-4-yl)formamido]-4-methylpentanamide

• ChemBase编号: 481739
• 分子式: C26H30N6O2
• 平均质量: 458.5554
• 单一同位素质量: 458.24302423
• SMILES: n1(c(c(C(=O)N[C@H](C(=O)N)CC(C)C)cn1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)C
• InChI: InChI=1S/C26H30N6O2/c1-15(2)12-21(24(27)33)30-25(34)20-14-29-32(23(20)17-10-11-17)26-28-13-18-8-5-7-16-6-3-4-9-19(16)22(18)31-26/h3-4,6,9,13-15,17,21H,5,7-8,10-12H2,1-2H3,(H2,27,33)(H,30,34)/t21-/m0/s1
• InChIKey: WURMTTKVVIJVCX-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-1H-pyrazol-4-yl)formamido]-4-methylpentanamide
• IUPAC传统名: (2S)-2-[(5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}pyrazol-4-yl)formamido]-4-methylpentanamide
• 别名: N~2~-{[5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-1H-pyrazol-4-yl]carbonyl}-L-leucinamide

理论计算性质

JChem

• Acid pKa: 13.532114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0466566
• LogD (pH = 7.4): 4.046663
• Log P: 4.0466633
• 摩尔折射率: 131.0679 cm^3
• 极化性: 50.355003 Å^3
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.4
• LOG S: -5.9
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 6