2-(2-{[3-(trimethyl-1H-pyrazol-1-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 574120
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1n(c(c(c1C)C)C)CCCNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCCn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H22N6O2/c1-12-13(2)24-25(14(12)3)10-4-7-21-19-22-9-6-16(23-19)17-11-15(18(26)27)5-8-20-17/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,26,27)(H,21,22,23)
• InChIKey: RTNGYACRRQEVFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(trimethyl-1H-pyrazol-1-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[3-(trimethylpyrazol-1-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.8289113
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.2838908
• LogD (pH = 7.4): -1.1529682
• Log P: 1.5266749
• 摩尔折射率: 114.9938 cm^3
• 极化性: 39.203274 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.99
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7