2-{5-methyl-4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(5-methylfuran-2-yl)pyrimidine

• ChemBase编号: 766188
• 分子式: C28H30N6O2
• 平均质量: 482.5768
• 单一同位素质量: 482.24302423
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H30N6O2/c1-19-7-10-26(36-19)25-11-12-29-28(31-25)34-20(2)24(18-30-34)27(35)33-15-13-32(14-16-33)23-9-8-21-5-3-4-6-22(21)17-23/h3-7,10-12,18,23H,8-9,13-17H2,1-2H3
• InChIKey: GSKGRUSNUHBMSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methyl-4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(5-methylfuran-2-yl)pyrimidine
• IUPAC传统名: 2-{5-methyl-4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrazol-1-yl}-4-(5-methylfuran-2-yl)pyrimidine
• 别名: 4-(5-methyl-2-furyl)-2-(5-methyl-4-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-1H-pyrazol-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9849765
• LogD (pH = 7.4): 3.635762
• Log P: 4.0092554
• 摩尔折射率: 140.3548 cm^3
• 极化性: 53.390648 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.43
• LOG S: -6.05
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4