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

• ChemBase编号: 410003
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(C(=O)N(Cc2ccncc2)CC)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: CCN(C(=O)c1cnc(nc1C)c1cccnc1)Cc1ccncc1
• InChI: InChI=1S/C19H19N5O/c1-3-24(13-15-6-9-20-10-7-15)19(25)17-12-22-18(23-14(17)2)16-5-4-8-21-11-16/h4-12H,3,13H2,1-2H3
• InChIKey: TWTQHXGKODRVFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-2-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-4-methyl-2-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-ethyl-4-methyl-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): 1.3369222
• LogD (pH = 7.4): 1.4539903
• Log P: 1.4557273
• 摩尔折射率: 106.6441 cm^3
• 极化性: 36.73747 Å^3
• 极化表面积: 71.87 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: 0.73
• LOG S: -0.95
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5