1-{[(3R,4R)-4-(hydroxymethyl)-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 381506
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)O)Cc1cnc(nc1)NC(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C19H33N5O2/c1-14(2)22-19-20-7-15(8-21-19)9-24-11-16(17(12-24)13-25)10-23-5-3-18(26)4-6-23/h7-8,14,16-18,25-26H,3-6,9-13H2,1-2H3,(H,20,21,22)/t16-,17-/m1/s1
• InChIKey: FWMHWADKDWKNSR-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-[((3R*,4R*)-4-(hydroxymethyl)-1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.867346
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.2965703
• LogD (pH = 7.4): -2.8253272
• Log P: -0.7116152
• 摩尔折射率: 106.1673 cm^3
• 极化性: 40.136192 Å^3
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.99
• LOG S: 0.003
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 7