2-(2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 709276
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1c2c(c(nc1CNc1nc(c3cc(C(=O)O)ccn3)ccn1)C)CCCC2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H20N6O2/c1-12-14-4-2-3-5-15(14)25-18(24-12)11-23-20-22-9-7-16(26-20)17-10-13(19(27)28)6-8-21-17/h6-10H,2-5,11H2,1H3,(H,27,28)(H,22,23,26)
• InChIKey: HJOTZQHYZKCYQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6641252
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.80967444
• LogD (pH = 7.4): -0.6679205
• Log P: 2.3897161
• 摩尔折射率: 104.7911 cm^3
• 极化性: 39.959415 Å^3
• 极化表面积: 113.78 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: 7
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.21
• 极化表面积: 113.78 Å^2
• 可自由旋转的化学键: 5