N-methyl-6-(4-propylpiperazin-1-yl)-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 424474
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: C(=O)(c1cnc(N2CCN(CC2)CCC)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CCCN1CCN(CC1)c1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C24H29N5O/c1-3-12-28-13-15-29(16-14-28)23-11-9-20(17-25-23)24(30)27(2)18-21-10-8-19-6-4-5-7-22(19)26-21/h4-11,17H,3,12-16,18H2,1-2H3
• InChIKey: WFASGUPJCMFXKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(4-propylpiperazin-1-yl)-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-6-(4-propylpiperazin-1-yl)-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-methyl-6-(4-propyl-1-piperazinyl)-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): 0.9927487
• LogD (pH = 7.4): 2.7633226
• Log P: 3.4461167
• 摩尔折射率: 120.8494 cm^3
• 极化性: 47.006886 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.42
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4