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

• ChemBase编号: 484292
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C17H21N5O2/c1-21(2)11-17(24)5-7-22(12-17)16(23)14-9-19-15(20-10-14)13-4-3-6-18-8-13/h3-4,6,8-10,24H,5,7,11-12H2,1-2H3
• InChIKey: ZNIXFYGRTZTKOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982713
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7805712
• LogD (pH = 7.4): -2.1122103
• Log P: -0.51253915
• 摩尔折射率: 101.6159 cm^3
• 极化性: 35.07056 Å^3
• 极化表面积: 82.45 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: -1.58
• LOG S: -1.55
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4