2-amino-4-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 474469
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(C(=O)NCC(N2CCOCC2)c2ncccc2)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C17H22N6O2/c1-12-13(10-21-17(18)22-12)16(24)20-11-15(14-4-2-3-5-19-14)23-6-8-25-9-7-23/h2-5,10,15H,6-9,11H2,1H3,(H,20,24)(H2,18,21,22)
• InChIKey: XJDXBVBQHWUNAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-4-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-amino-4-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.106143
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.35847563
• LogD (pH = 7.4): -0.2952124
• Log P: -0.29434502
• 摩尔折射率: 94.7077 cm^3
• 极化性: 35.539257 Å^3
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.44
• LOG S: -0.48
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5