2-({[(3R,4R)-4-(hydroxymethyl)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 767470
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1c(nc(cc1N1C[C@H]([C@H](C1)CO)CN(CCO)C)C)N1CCCC1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1cc(C)nc(n1)N1CCCC1)C
• InChI: InChI=1S/C18H31N5O2/c1-14-9-17(20-18(19-14)22-5-3-4-6-22)23-11-15(16(12-23)13-25)10-21(2)7-8-24/h9,15-16,24-25H,3-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: KUBKWXCITHFKHH-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195683
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.5383625
• LogD (pH = 7.4): -1.6933726
• Log P: 0.44037822
• 摩尔折射率: 102.1346 cm^3
• 极化性: 37.837242 Å^3
• 极化表面积: 75.96 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: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -1.49
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7