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

• ChemBase编号: 489681
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)c(c(nc1N(C)C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C20H35N5O/c1-15-16(2)21-20(23(3)4)22-19(15)25-12-17(18(13-25)14-26)11-24-9-7-5-6-8-10-24/h17-18,26H,5-14H2,1-4H3/t17-,18-/m1/s1
• InChIKey: ISRZTQFOSZNDAH-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417405
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5209486
• LogD (pH = 7.4): -0.1847531
• Log P: 2.5330389
• 摩尔折射率: 110.0855 cm^3
• 极化性: 40.810818 Å^3
• 极化表面积: 55.73 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.49
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5