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

• ChemBase编号: 695737
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: N1(c2cc(N3CCOCC3)ncn2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncnc(c1)N1CCOCC1)C
• InChI: InChI=1S/C17H29N5O3/c1-20(2-5-23)9-14-10-22(11-15(14)12-24)17-8-16(18-13-19-17)21-3-6-25-7-4-21/h8,13-15,23-24H,2-7,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: GKHLISXWAUFELU-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195683
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.932892
• LogD (pH = 7.4): -2.2099152
• Log P: -0.39961836
• 摩尔折射率: 99.4441 cm^3
• 极化性: 36.788788 Å^3
• 极化表面积: 85.19 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: -1.37
• LOG S: 0.41
• 极化表面积: 85.19 Å^2
• 可自由旋转的化学键: 7