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

• ChemBase编号: 601843
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCCCC2)ccnc1N
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1ccnc(n1)N
• InChI: InChI=1S/C15H25N5O/c16-15-17-5-4-14(18-15)20-9-12(13(10-20)11-21)8-19-6-2-1-3-7-19/h4-5,12-13,21H,1-3,6-11H2,(H2,16,17,18)/t12-,13-/m1/s1
• InChIKey: IUHNWPUFMAQPFB-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400939
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.1077886
• LogD (pH = 7.4): -1.6699136
• Log P: 0.5067089
• 摩尔折射率: 86.1236 cm^3
• 极化性: 31.76431 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -0.62
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4