methyl({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})[1-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 645157
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: c1(ncc(CN(C(c2cnccc2)C)C)cn1)c1ncccc1
• Canonical SMILES: CC(c1cccnc1)N(Cc1cnc(nc1)c1ccccn1)C
• InChI: InChI=1S/C18H19N5/c1-14(16-6-5-8-19-12-16)23(2)13-15-10-21-18(22-11-15)17-7-3-4-9-20-17/h3-12,14H,13H2,1-2H3
• InChIKey: LDTPZHKUYFZKMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})[1-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: methyl({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})[1-(pyridin-3-yl)ethyl]amine
• 别名: N-methyl-1-pyridin-3-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): 0.54682666
• LogD (pH = 7.4): 2.1143079
• Log P: 2.3859575
• 摩尔折射率: 101.0217 cm^3
• 极化性: 35.53729 Å^3
• 极化表面积: 54.8 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: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -0.59
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5