methyl({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})[2-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 763422
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: c1(ncc(cn1)CN(CCc1ccncc1)C)c1ncccc1
• Canonical SMILES: CN(Cc1cnc(nc1)c1ccccn1)CCc1ccncc1
• InChI: InChI=1S/C18H19N5/c1-23(11-7-15-5-9-19-10-6-15)14-16-12-21-18(22-13-16)17-4-2-3-8-20-17/h2-6,8-10,12-13H,7,11,14H2,1H3
• InChIKey: LGBPOACCUJRCFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})[2-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: methyl({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})[2-(pyridin-4-yl)ethyl]amine
• 别名: N-methyl-2-pyridin-4-yl-N-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5714155
• LogD (pH = 7.4): 1.3877585
• Log P: 2.2497625
• 摩尔折射率: 101.3579 cm^3
• 极化性: 35.46016 Å^3
• 极化表面积: 54.8 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: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -0.49
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 6