2-[2-({[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 573272
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: C1(CC1)(Cn1nccc1)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C18H18N6O2/c25-16(26)13-2-7-19-15(10-13)14-3-8-20-17(23-14)21-11-18(4-5-18)12-24-9-1-6-22-24/h1-3,6-10H,4-5,11-12H2,(H,25,26)(H,20,21,23)
• InChIKey: LCEQGKGAAJNAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-({[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-({[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}amino)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6851277
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.049960095
• LogD (pH = 7.4): -1.489356
• Log P: 1.457906
• 摩尔折射率: 107.1685 cm^3
• 极化性: 36.87395 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: 1.25
• LOG S: -2.82
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7