2-methoxy-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 314812
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(C(=O)N(Cc2cnc(nc2)NC)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(Cc1cnc(nc1)NC)C
• InChI: InChI=1S/C17H21N5O2/c1-18-17-19-8-11(9-20-17)10-22(2)16(23)13-7-12-5-4-6-14(12)21-15(13)24-3/h7-9H,4-6,10H2,1-3H3,(H,18,19,20)
• InChIKey: NDDFEXBRXHITGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3222895
• LogD (pH = 7.4): 1.3244529
• Log P: 1.3244805
• 摩尔折射率: 93.4237 cm^3
• 极化性: 33.921875 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.54
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5