2-amino-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 842832
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nc(C(=O)NCC(N2CCOCC2)c2ncccc2)cc(n1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(=O)NCC(c1ccccn1)N1CCOCC1)C(C)C
• InChI: InChI=1S/C19H26N6O2/c1-13(2)15-11-16(24-19(20)23-15)18(26)22-12-17(14-5-3-4-6-21-14)25-7-9-27-10-8-25/h3-6,11,13,17H,7-10,12H2,1-2H3,(H,22,26)(H2,20,23,24)
• InChIKey: SKRGUGJCIFNYOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-isopropyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 2-amino-6-isopropyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.11034
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2730023
• LogD (pH = 7.4): 1.3341888
• Log P: 1.3350275
• 摩尔折射率: 103.5371 cm^3
• 极化性: 39.2144 Å^3
• 极化表面积: 106.26 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: 2
• Log P: 0.03
• LOG S: -1.94
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 6