1-(2,3-dihydro-1H-inden-2-yl)-4-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,4-diazepane

• ChemBase编号: 709429
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-16-13-23-21-20(14-24-27(21)15-16)22(28)26-8-4-7-25(9-10-26)19-11-17-5-2-3-6-18(17)12-19/h2-3,5-6,13-15,19H,4,7-12H2,1H3
• InChIKey: PTUYFFXPUKKZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,4-diazepane
• 别名: 3-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}-6-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36447307
• LogD (pH = 7.4): 1.3919276
• Log P: 2.4842556
• 摩尔折射率: 120.9495 cm^3
• 极化性: 41.23134 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.61
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2