6-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 547754
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: N1(c2ncc(C(=O)N(Cc3nc4c(cc3)cccc4)C)cc2)CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)c1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C)C
• InChI: InChI=1S/C23H27N5O/c1-26(2)20-12-13-28(16-20)22-11-9-18(14-24-22)23(29)27(3)15-19-10-8-17-6-4-5-7-21(17)25-19/h4-11,14,20H,12-13,15-16H2,1-3H3
• InChIKey: NDRNWPPGSKSCQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 6-[3-(dimethylamino)-1-pyrrolidinyl]-N-methyl-N-(2-quinolinylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.56206053
• LogD (pH = 7.4): 1.0079218
• Log P: 2.6865132
• 摩尔折射率: 116.1124 cm^3
• 极化性: 45.161503 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 2.43
• LOG S: -3.87
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4