3-[(dimethylamino)methyl]-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 743317
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1(C(=O)c2cnc(nc2)N2CCOCC2)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cnc(nc1)N1CCOCC1)C
• InChI: InChI=1S/C16H25N5O3/c1-19(2)11-16(23)3-4-21(12-16)14(22)13-9-17-15(18-10-13)20-5-7-24-8-6-20/h9-10,23H,3-8,11-12H2,1-2H3
• InChIKey: ZSSIILITXHQPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{[2-(4-morpholinyl)-5-pyrimidinyl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982713
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.0794954
• LogD (pH = 7.4): -2.4815342
• Log P: -0.8834296
• 摩尔折射率: 91.8108 cm^3
• 极化性: 34.213173 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.76
• LOG S: -1.45
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4