3-[methyl(1-methylpyrrolidin-3-yl)amino]-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 622446
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)CCN(C1CN(CC1)C)C)C2
• Canonical SMILES: CN1CCC(C1)N(CCC(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)C
• InChI: InChI=1S/C21H29N5O/c1-24-11-8-17(14-24)25(2)12-10-20(27)26-13-9-18-19(15-26)23-21(22-18)16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3,(H,22,23)
• InChIKey: BSTPHWILQIPNNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl(1-methylpyrrolidin-3-yl)amino]-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-[methyl(1-methylpyrrolidin-3-yl)amino]-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: N,1-dimethyl-N-[3-oxo-3-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 11.743907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0007198
• LogD (pH = 7.4): -1.3191429
• Log P: 0.95585483
• 摩尔折射率: 118.4177 cm^3
• 极化性: 42.31595 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 1.34
• LOG S: -3.02
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5