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

• ChemBase编号: 642783
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(c2cc(ncn2)NC(C)C)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)c1ncnc(c1)NC(C)C
• InChI: InChI=1S/C18H31N5O2/c1-13(2)21-17-7-18(20-12-19-17)23-9-14(15(10-23)11-24)8-22-5-3-16(25)4-6-22/h7,12-16,24-25H,3-6,8-11H2,1-2H3,(H,19,20,21)/t14-,15-/m1/s1
• InChIKey: IZRBTYSYTOVWCR-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981197
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.431634
• LogD (pH = 7.4): -1.6068981
• Log P: -0.034839053
• 摩尔折射率: 102.7342 cm^3
• 极化性: 37.910145 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: 0.75
• LOG S: -1.38
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6