3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[2-(propan-2-yl)pyrimidine-4-carbonyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 510433
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: N1(C(=O)c2nc(ncc2)C(C)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C21H33N5O3/c1-15(2)20-22-8-6-17(23-20)21(29)26-9-7-18(16(14-26)4-5-19(27)28)25-12-10-24(3)11-13-25/h6,8,15-16,18H,4-5,7,9-14H2,1-3H3,(H,27,28)/t16-,18+/m1/s1
• InChIKey: SUKAAANKDGKOMT-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[2-(propan-2-yl)pyrimidine-4-carbonyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(2-isopropylpyrimidine-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(2-isopropylpyrimidin-4-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5828583
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6464424
• LogD (pH = 7.4): -1.6558056
• Log P: -1.6437876
• 摩尔折射率: 111.8329 cm^3
• 极化性: 42.899002 Å^3
• 极化表面积: 89.87 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: 7
• 质子供体: 1
• Log P: -0.37
• LOG S: -3.14
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6