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

• ChemBase编号: 741999
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C20H33N5O2/c1-15-18(10-21-20(22-15)23(2)3)19(27)25-12-16(17(13-25)14-26)11-24-8-6-4-5-7-9-24/h10,16-17,26H,4-9,11-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: WONGXUKBVIXQFY-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8178349
• LogD (pH = 7.4): -1.7193683
• Log P: 0.6151086
• 摩尔折射率: 109.174 cm^3
• 极化性: 40.759396 Å^3
• 极化表面积: 72.8 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: 1.07
• LOG S: -2.85
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5