2-({[(3R,4R)-4-(hydroxymethyl)-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 416034
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: N1(C(=O)c2c(nc(nc2)N2CCCCC2)C)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cnc(nc1C)N1CCCCC1)C
• InChI: InChI=1S/C20H33N5O3/c1-15-18(10-21-20(22-15)24-6-4-3-5-7-24)19(28)25-12-16(17(13-25)14-27)11-23(2)8-9-26/h10,16-17,26-27H,3-9,11-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: IRFDNNVJNCZUPX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)carbonyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.7199442
• LogD (pH = 7.4): -2.1244519
• Log P: -0.51956207
• 摩尔折射率: 110.8653 cm^3
• 极化性: 41.401264 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.24
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 7