3-[(3R,4S)-1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 502018
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: n1c(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)cc(nc1C(C)C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1cc(C)nc(n1)C(C)C
• InChI: InChI=1S/C21H35N5O2/c1-15(2)21-22-16(3)13-19(23-21)26-8-7-18(17(14-26)5-6-20(27)28)25-11-9-24(4)10-12-25/h13,15,17-18H,5-12,14H2,1-4H3,(H,27,28)/t17-,18+/m1/s1
• InChIKey: OIYSNQUNDYKFOS-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(2-isopropyl-6-methylpyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(2-isopropyl-6-methylpyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6450224
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3472322
• LogD (pH = 7.4): -0.3177591
• Log P: -0.30213127
• 摩尔折射率: 112.6667 cm^3
• 极化性: 42.935356 Å^3
• 极化表面积: 72.8 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: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -4.99
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6