3-[(3R,4S)-1-{4-[ethyl(methyl)amino]pyrimidin-2-yl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 784091
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: n1c(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C)C
• InChI: InChI=1S/C20H34N6O2/c1-4-24(3)18-7-9-21-20(22-18)26-10-8-17(16(15-26)5-6-19(27)28)25-13-11-23(2)12-14-25/h7,9,16-17H,4-6,8,10-15H2,1-3H3,(H,27,28)/t16-,17+/m1/s1
• InChIKey: IYGVDDDFNBRJNZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{4-[ethyl(methyl)amino]pyrimidin-2-yl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-{4-[ethyl(methyl)amino]pyrimidin-2-yl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-{4-[ethyl(methyl)amino]pyrimidin-2-yl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6691175
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.9778719
• LogD (pH = 7.4): -0.9592257
• Log P: -0.9318587
• 摩尔折射率: 113.3726 cm^3
• 极化性: 42.395603 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -5.8
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7