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

• ChemBase编号: 352188
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: COCC(N(C(=O)c1cnc(nc1c1ccccc1)C)C)c1ccccn1
• InChI: InChI=1S/C21H22N4O2/c1-15-23-13-17(20(24-15)16-9-5-4-6-10-16)21(26)25(2)19(14-27-3)18-11-7-8-12-22-18/h4-13,19H,14H2,1-3H3
• InChIKey: OGNYFXFYLKGQMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.5418887
• LogD (pH = 7.4): 2.554306
• Log P: 2.5544667
• 摩尔折射率: 103.705 cm^3
• 极化性: 40.849514 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
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 0.72
• LOG S: -1.16
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5