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

• ChemBase编号: 356705
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(c2cc(ncn2)N(CC)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)N(CC)C
• InChI: InChI=1S/C18H31N5O2/c1-3-21(2)17-8-18(20-13-19-17)23-10-14(15(11-23)12-24)9-22-6-4-16(25)5-7-22/h8,13-16,24-25H,3-7,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: IFDKSNIKKWSQQY-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-{6-[ethyl(methyl)amino]pyrimidin-4-yl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-{6-[ethyl(methyl)amino]pyrimidin-4-yl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-{6-[ethyl(methyl)amino]pyrimidin-4-yl}-4-(hydroxymethyl)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: 2
• LogD (pH = 5.5): -4.1375356
• LogD (pH = 7.4): -1.365666
• Log P: 0.18385166
• 摩尔折射率: 102.5502 cm^3
• 极化性: 37.909782 Å^3
• 极化表面积: 75.96 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: 2
• Log P: -0.07
• LOG S: -0.68
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 6