N-methyl-3-[methyl(1-methylpyrrolidin-3-yl)amino]-N-(quinolin-5-ylmethyl)propanamide

• ChemBase编号: 749728
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C(=O)(CCN(C1CN(CC1)C)C)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN1CCC(C1)N(CCC(=O)N(Cc1cccc2c1cccn2)C)C
• InChI: InChI=1S/C20H28N4O/c1-22-12-9-17(15-22)23(2)13-10-20(25)24(3)14-16-6-4-8-19-18(16)7-5-11-21-19/h4-8,11,17H,9-10,12-15H2,1-3H3
• InChIKey: GSCWWBBYNZGVOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[methyl(1-methylpyrrolidin-3-yl)amino]-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-[methyl(1-methylpyrrolidin-3-yl)amino]-N-(quinolin-5-ylmethyl)propanamide
• 别名: N~1~,N~3~-dimethyl-N~3~-(1-methyl-3-pyrrolidinyl)-N~1~-(5-quinolinylmethyl)-beta-alaninamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3443947
• LogD (pH = 7.4): -0.876661
• Log P: 1.3945491
• 摩尔折射率: 101.5073 cm^3
• 极化性: 40.77393 Å^3
• 极化表面积: 39.68 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: 0.96
• LOG S: -2.5
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6