1-[2-(propan-2-yl)pyrimidine-4-carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 837426
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2nc(ncc2)C(C)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccnc(n1)C(C)C)n1cccn1
• InChI: InChI=1S/C17H21N5O3/c1-12(2)14-18-8-4-13(20-14)15(23)21-10-5-17(6-11-21,16(24)25)22-9-3-7-19-22/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,24,25)
• InChIKey: VKNIODCPHYMCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(propan-2-yl)pyrimidine-4-carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-isopropylpyrimidine-4-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2-isopropylpyrimidin-4-yl)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.112226
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3033568
• LogD (pH = 7.4): -2.4125323
• Log P: 0.79153675
• 摩尔折射率: 101.5967 cm^3
• 极化性: 34.141766 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: 0.33
• LOG S: -3.3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4