N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,4-dimethyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 399400
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)C)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1cnc(nc1C)c1cccnc1)C)c1ccccn1
• InChI: InChI=1S/C20H21N5O2/c1-14-16(12-23-19(24-14)15-7-6-9-21-11-15)20(26)25(2)18(13-27-3)17-8-4-5-10-22-17/h4-12,18H,13H2,1-3H3
• InChIKey: GVNOLVCALAKXBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,4-dimethyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,4-dimethyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N,4-dimethyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2999731
• LogD (pH = 7.4): 1.3204352
• Log P: 1.3206996
• 摩尔折射率: 112.1621 cm^3
• 极化性: 39.2722 Å^3
• 极化表面积: 81.1 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: 6
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.14
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 6