N-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-N-(pyridin-4-ylmethyl)cyclopropanamine

• ChemBase编号: 373384
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: N(C1CC1)(Cc1cnc(nc1)c1ncccc1)Cc1ccncc1
• Canonical SMILES: n1ccc(cc1)CN(C1CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H19N5/c1-2-8-21-18(3-1)19-22-11-16(12-23-19)14-24(17-4-5-17)13-15-6-9-20-10-7-15/h1-3,6-12,17H,4-5,13-14H2
• InChIKey: NMTOMUVJKNVIHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6723284
• LogD (pH = 7.4): 2.1847937
• Log P: 2.411247
• 摩尔折射率: 103.8141 cm^3
• 极化性: 36.645805 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: 1.74
• LOG S: -0.69
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 6