N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 439294
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: N(C(=O)c1cncnc1)(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cncnc1)Cc1cccnc1
• InChI: InChI=1S/C19H18N4O2/c1-25-18-7-3-2-6-16(18)13-23(12-15-5-4-8-20-9-15)19(24)17-10-21-14-22-11-17/h2-11,14H,12-13H2,1H3
• InChIKey: UFRXXJCNPQVYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(2-methoxybenzyl)-N-(pyridin-3-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): 1.3490776
• LogD (pH = 7.4): 1.4203211
• Log P: 1.4213305
• 摩尔折射率: 95.1256 cm^3
• 极化性: 35.85988 Å^3
• 极化表面积: 68.21 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: 0.93
• LOG S: -1.13
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6