2-amino-N-(2-methylpropyl)-4-phenyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 530107
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(C(=O)N(Cc2ncccc2)CC(C)C)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: CC(CN(C(=O)c1cnc(nc1c1ccccc1)N)Cc1ccccn1)C
• InChI: InChI=1S/C21H23N5O/c1-15(2)13-26(14-17-10-6-7-11-23-17)20(27)18-12-24-21(22)25-19(18)16-8-4-3-5-9-16/h3-12,15H,13-14H2,1-2H3,(H2,22,24,25)
• InChIKey: BRXJHNAAJBFEPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(2-methylpropyl)-4-phenyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-(2-methylpropyl)-4-phenyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-amino-N-isobutyl-4-phenyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.801422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0443404
• LogD (pH = 7.4): 3.0629966
• Log P: 3.0632393
• 摩尔折射率: 106.6824 cm^3
• 极化性: 41.383068 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.11
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 6