1-[2-(ethylamino)pyrimidine-5-carbonyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 852794
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C19H31N5O3/c1-4-20-17-21-11-15(12-22-17)16(25)24-6-5-19(26,18(2,3)13-24)14-23-7-9-27-10-8-23/h11-12,26H,4-10,13-14H2,1-3H3,(H,20,21,22)
• InChIKey: AUYRRHFXTLJQLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethylamino)pyrimidine-5-carbonyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[2-(ethylamino)pyrimidine-5-carbonyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 1-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.910921
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.377392
• LogD (pH = 7.4): -0.6538557
• Log P: -0.1302525
• 摩尔折射率: 105.9493 cm^3
• 极化性: 39.71284 Å^3
• 极化表面积: 90.82 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: -0.42
• LOG S: -2.9
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 5