2-amino-6-methyl-N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)pyrimidine-4-carboxamide

• ChemBase编号: 784275
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(c(NC(=O)c2nc(nc(c2)C)N)cccc1)C(=O)NCCN1CCOCC1
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)Nc1ccccc1C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C19H24N6O3/c1-13-12-16(24-19(20)22-13)18(27)23-15-5-3-2-4-14(15)17(26)21-6-7-25-8-10-28-11-9-25/h2-5,12H,6-11H2,1H3,(H,21,26)(H,23,27)(H2,20,22,24)
• InChIKey: RCMYWUUGIHMMQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-methyl-N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-methyl-N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)pyrimidine-4-carboxamide
• 别名: 2-amino-6-methyl-N-(2-{[(2-morpholin-4-ylethyl)amino]carbonyl}phenyl)pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.041221
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.43684936
• LogD (pH = 7.4): 1.0173174
• Log P: 1.0331613
• 摩尔折射率: 108.1904 cm^3
• 极化性: 39.475475 Å^3
• 极化表面积: 122.47 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: 3
• Log P: 1.41
• LOG S: -3.21
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 6