[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 334972
• 分子式: C19H35N5O
• 平均质量: 349.5141
• 单一同位素质量: 349.28416077
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(CCN(C)C)C)c(c(nc(n1)C)C)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)c1nc(C)nc(c1CC)C
• InChI: InChI=1S/C19H35N5O/c1-7-18-14(2)20-15(3)21-19(18)24-11-16(17(12-24)13-25)10-23(6)9-8-22(4)5/h16-17,25H,7-13H2,1-6H3/t16-,17-/m1/s1
• InChIKey: XZAGIKMABSLGMZ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4422483
• LogD (pH = 7.4): -0.5967243
• Log P: 1.6123095
• 摩尔折射率: 106.2124 cm^3
• 极化性: 40.009327 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.54
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 8