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

• ChemBase编号: 313880
• 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)CO)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• InChI: InChI=1S/C19H33N5O2/c1-2-20-19-21-7-16(8-22-19)9-24-11-17(18(12-24)14-26)10-23-5-3-15(13-25)4-6-23/h7-8,15,17-18,25-26H,2-6,9-14H2,1H3,(H,20,21,22)/t17-,18-/m1/s1
• InChIKey: MJQQUTFNBZKHLB-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.085536
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.334954
• LogD (pH = 7.4): -3.0103767
• Log P: -0.6675895
• 摩尔折射率: 106.5665 cm^3
• 极化性: 40.136265 Å^3
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.67
• LOG S: -0.27
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 8