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

• ChemBase编号: 625195
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(CCO)CC)c(c(nc(n1)C)C)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc(C)nc(c1CC)C)CC
• InChI: InChI=1S/C18H32N4O2/c1-5-17-13(3)19-14(4)20-18(17)22-10-15(16(11-22)12-24)9-21(6-2)7-8-23/h15-16,23-24H,5-12H2,1-4H3/t15-,16-/m1/s1
• InChIKey: PHGVMFWGVBUPPU-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.19546
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4122007
• LogD (pH = 7.4): -0.7883769
• Log P: 1.269281
• 摩尔折射率: 99.2342 cm^3
• 极化性: 37.263443 Å^3
• 极化表面积: 72.72 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: 2
• Log P: 0.85
• LOG S: -1.37
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8