[(3R,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 590607
• 分子式: C20H36N6O
• 平均质量: 376.53944
• 单一同位素质量: 376.2950598
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)c(c(nc1N(C)C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C20H36N6O/c1-15-16(2)21-20(23(3)4)22-19(15)26-12-17(18(13-26)14-27)11-25-8-6-7-24(5)9-10-25/h17-18,27H,6-14H2,1-5H3/t17-,18-/m1/s1
• InChIKey: ICKAVYADZPBUNN-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}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): -4.1256375
• LogD (pH = 7.4): -1.2994317
• Log P: 1.1451834
• 摩尔折射率: 114.258 cm^3
• 极化性: 42.33816 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.15
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5