N-butyl-2-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 517761
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N(Cc1ccncc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1)c1cccnc1)Cc1ccncc1
• InChI: InChI=1S/C20H21N5O/c1-2-3-11-25(15-16-6-9-21-10-7-16)20(26)18-13-23-19(24-14-18)17-5-4-8-22-12-17/h4-10,12-14H,2-3,11,15H2,1H3
• InChIKey: QRJRNDMLMDIBGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-butyl-2-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-butyl-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.049638
• LogD (pH = 7.4): 2.1667106
• Log P: 2.1684477
• 摩尔折射率: 111.1776 cm^3
• 极化性: 38.65888 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.58
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 7