methyl({[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl})(quinolin-5-ylmethyl)amine

• ChemBase编号: 668502
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(ncc(cn1)CN(Cc1c2c(nccc2)ccc1)C)N1CCCC1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C20H23N5/c1-24(15-17-6-4-8-19-18(17)7-5-9-21-19)14-16-12-22-20(23-13-16)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11,14-15H2,1H3
• InChIKey: ZCKHBVHFJFKGBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl})(quinolin-5-ylmethyl)amine
• IUPAC传统名: methyl({[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl})(quinolin-5-ylmethyl)amine
• 别名: N-methyl-1-(2-pyrrolidin-1-ylpyrimidin-5-yl)-N-(quinolin-5-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4262773
• LogD (pH = 7.4): 2.2017908
• Log P: 3.0658875
• 摩尔折射率: 101.7145 cm^3
• 极化性: 39.617626 Å^3
• 极化表面积: 45.15 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: 3.0
• LOG S: -3.19
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5