1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 578307
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2c(nc(nc2)C2CC2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cnc(nc1C)C1CC1)n1cccn1
• InChI: InChI=1S/C18H21N5O3/c1-12-14(11-19-15(21-12)13-3-4-13)16(24)22-9-5-18(6-10-22,17(25)26)23-8-2-7-20-23/h2,7-8,11,13H,3-6,9-10H2,1H3,(H,25,26)
• InChIKey: CDHUOPJDBYLVIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2-cyclopropyl-4-methylpyrimidin-5-yl)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2194898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8818831
• LogD (pH = 7.4): -3.05554
• Log P: 0.1379887
• 摩尔折射率: 104.758 cm^3
• 极化性: 35.18025 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.84
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4