2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 688561
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)c1c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2nc3CCCc3cc2C(=O)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H19N5O2/c19-17(25)13-8-10-2-1-3-14(10)22-16(13)12-9-15(20-6-7-24)23-18-11(12)4-5-21-18/h4-5,8-9,24H,1-3,6-7H2,(H2,19,25)(H2,20,21,23)
• InChIKey: PEEDKTHMCVXPPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.259976
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.052625
• LogD (pH = 7.4): 1.1452519
• Log P: 1.1465762
• 摩尔折射率: 95.8829 cm^3
• 极化性: 36.943954 Å^3
• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.07
• LOG S: -2.57
• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 5