[(3R,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 489408
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCCCC2)cc(nc1N)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C16H27N5O/c1-12-7-15(19-16(17)18-12)21-9-13(14(10-21)11-22)8-20-5-3-2-4-6-20/h7,13-14,22H,2-6,8-11H2,1H3,(H2,17,18,19)/t13-,14-/m1/s1
• InChIKey: LBMVWNPODSLIOS-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• LogD (pH = 7.4): -1.9756235
• Log P: 0.6380791
• 摩尔折射率: 90.7151 cm^3
• 极化性: 33.52629 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.406736
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.5143375

Provided by Chembridge

• Log P: 0.81
• LOG S: -1.11
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2