[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 737239
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCC(CC2)CO)cc(nc1NC)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1cc(C)nc(n1)NC
• InChI: InChI=1S/C18H31N5O2/c1-13-7-17(21-18(19-2)20-13)23-9-15(16(10-23)12-25)8-22-5-3-14(11-24)4-6-22/h7,14-16,24-25H,3-6,8-12H2,1-2H3,(H,19,20,21)/t15-,16-/m1/s1
• InChIKey: COYBEZMAEVSZOE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
• 别名: [1-({(3R*,4R*)-4-(hydroxymethyl)-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl}methyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.134548
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.156922
• LogD (pH = 7.4): -2.412304
• Log P: -0.13192262
• 摩尔折射率: 102.6088 cm^3
• 极化性: 37.83774 Å^3
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.73
• LOG S: -0.12
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6