[(3R,4R)-4-[(dimethylamino)methyl]-1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 745730
• 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(C)C)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C18H31N5O2/c1-4-16-9-17(20-18(19-16)22-5-7-25-8-6-22)23-11-14(10-21(2)3)15(12-23)13-24/h9,14-15,24H,4-8,10-13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: OIPLZXUVQNMIPU-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[6-ethyl-2-(4-morpholinyl)-4-pyrimidinyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.7594676
• LogD (pH = 7.4): -1.0104346
• Log P: 1.2067182
• 摩尔折射率: 102.0027 cm^3
• 极化性: 37.908077 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.44
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6