2-(2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine

• ChemBase编号: 349551
• 分子式: C26H24N4O2
• 平均质量: 424.49436
• 单一同位素质量: 424.18992603
• SMILES: N1(C(=O)c2c(nc3c(c2)CCC3)OC)C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C26H24N4O2/c1-32-25-19(15-16-7-6-11-20(16)29-25)26(31)30-14-12-18-17-8-2-3-9-21(17)28-23(18)24(30)22-10-4-5-13-27-22/h2-5,8-10,13,15,24,28H,6-7,11-12,14H2,1H3
• InChIKey: QFZXKOAAOXRGFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
• IUPAC传统名: 2-(2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
• 别名: 2-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

Provided by Chembridge

• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -7.19

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.143905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9493043
• LogD (pH = 7.4): 3.9552312
• Log P: 3.9553072
• 摩尔折射率: 122.572 cm^3
• 极化性: 47.7144 Å^3
• 极化表面积: 71.11 Å^2