(3S,5R)-5-(cyclopropylcarbamoyl)-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid

• ChemBase编号: 643312
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)c2c(nc(nc2)C(C)C)C)C[C@H](C(=O)NC2CC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1C[C@H](CN(C1)C(=O)c1cnc(nc1C)C(C)C)C(=O)NC1CC1
• InChI: InChI=1S/C19H26N4O4/c1-10(2)16-20-7-15(11(3)21-16)18(25)23-8-12(6-13(9-23)19(26)27)17(24)22-14-4-5-14/h7,10,12-14H,4-6,8-9H2,1-3H3,(H,22,24)(H,26,27)/t12-,13+/m1/s1
• InChIKey: UZUTZOOLNYCUCE-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-[(cyclopropylamino)carbonyl]-1-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6813507
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1473393
• LogD (pH = 7.4): -2.6706855
• Log P: 0.56040627
• 摩尔折射率: 98.2553 cm^3
• 极化性: 37.362797 Å^3
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.39
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 5