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

• ChemBase编号: 517616
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(c2cc(ncn2)N(C)C)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C18H31N5O2/c1-21(2)17-7-18(20-13-19-17)23-9-15(16(10-23)12-25)8-22-5-3-14(11-24)4-6-22/h7,13-16,24-25H,3-6,8-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: KKNPWSUVINSPQR-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140553
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.200374
• LogD (pH = 7.4): -1.5256652
• Log P: 0.28764445
• 摩尔折射率: 102.6196 cm^3
• 极化性: 37.90986 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: -0.8
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 6