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

• ChemBase编号: 785634
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1)c1cccnc1)Cc1ccncc1
• InChI: InChI=1S/C19H19N5O2/c1-26-10-9-24(14-15-4-7-20-8-5-15)19(25)17-12-22-18(23-13-17)16-3-2-6-21-11-16/h2-8,11-13H,9-10,14H2,1H3
• InChIKey: OHFNZAADPJQOFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.66734064
• LogD (pH = 7.4): 0.7844125
• Log P: 0.78614956
• 摩尔折射率: 108.3475 cm^3
• 极化性: 37.508793 Å^3
• 极化表面积: 81.1 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: 6
• 质子供体: 0
• Log P: -0.23
• LOG S: -1.56
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 7