2-[2-(cyclopropylmethyl)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 574317
• 分子式: C14H13N3O2
• 平均质量: 255.27192
• 单一同位素质量: 255.10077667
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)CC1CC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)CC1CC1
• InChI: InChI=1S/C14H13N3O2/c18-14(19)10-3-5-15-12(8-10)11-4-6-16-13(17-11)7-9-1-2-9/h3-6,8-9H,1-2,7H2,(H,18,19)
• InChIKey: PWZSTWGQHYIUQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(cyclopropylmethyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-(cyclopropylmethyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-(cyclopropylmethyl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5969117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3214562
• LogD (pH = 7.4): -1.1560783
• Log P: 2.0964599
• 摩尔折射率: 68.8125 cm^3
• 极化性: 27.484169 Å^3
• 极化表面积: 75.97 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.27
• 极化表面积: 75.97 Å^2
• 可自由旋转的化学键: 4