3-methyl-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 585705
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12n(cnc2cc(C(=O)NCCc2cc(N3CCCC3)ncn2)cn1)C
• Canonical SMILES: O=C(c1cnc2c(c1)ncn2C)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C18H21N7O/c1-24-12-23-15-8-13(10-20-17(15)24)18(26)19-5-4-14-9-16(22-11-21-14)25-6-2-3-7-25/h8-12H,2-7H2,1H3,(H,19,26)
• InChIKey: NMVGUQYGDMBVAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 3-methyl-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 3-methyl-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.451369
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8696527
• LogD (pH = 7.4): 0.93414414
• Log P: 0.9350323
• 摩尔折射率: 99.3732 cm^3
• 极化性: 36.961765 Å^3
• 极化表面积: 88.83 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: 0.35
• LOG S: -3.37
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5