6-{3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 852873
• 分子式: C30H27N5O
• 平均质量: 473.56828
• 单一同位素质量: 473.22156051
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(C(=O)c2cc3[nH]ccc3cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C30H27N5O/c1-20-5-2-3-7-25(20)26-18-33-29(22-10-13-31-14-11-22)34-28(26)24-6-4-16-35(19-24)30(36)23-9-8-21-12-15-32-27(21)17-23/h2-3,5,7-15,17-18,24,32H,4,6,16,19H2,1H3
• InChIKey: PZWMUWQXIQDXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 6-{3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole
• 别名: 6-({3-[5-(2-methylphenyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 15.056652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2512016
• LogD (pH = 7.4): 5.2537813
• Log P: 5.2538147
• 摩尔折射率: 152.3459 cm^3
• 极化性: 56.862247 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -7.63
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4