2-(2-{[(3-methyl-1-benzofuran-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 633479
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: c1(c(c2c(o1)cccc2)C)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C20H16N4O3/c1-12-14-4-2-3-5-17(14)27-18(12)11-23-20-22-9-7-15(24-20)16-10-13(19(25)26)6-8-21-16/h2-10H,11H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: PKNIOTPQFLZSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3-methyl-1-benzofuran-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(3-methyl-1-benzofuran-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[(3-methyl-1-benzofuran-2-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.66476
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4695828
• LogD (pH = 7.4): 0.03007645
• Log P: 3.0442863
• 摩尔折射率: 100.726 cm^3
• 极化性: 39.6393 Å^3
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.66
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 5