3-methanesulfonamido-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]propanamide

• ChemBase编号: 367190
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(NCCC(=O)NC1c2c(nc(nc2)c2cnccc2)CCC1)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1cccnc1)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H21N5O3S/c1-26(24,25)20-9-7-16(23)21-14-5-2-6-15-13(14)11-19-17(22-15)12-4-3-8-18-10-12/h3-4,8,10-11,14,20H,2,5-7,9H2,1H3,(H,21,23)
• InChIKey: YPAJLZKQCCDYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]propanamide
• IUPAC传统名: 3-methanesulfonamido-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]propanamide
• 别名: 3-[(methylsulfonyl)amino]-N-(2-pyridin-3-yl-5,6,7,8-tetrahydroquinazolin-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.219579
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.18484096
• LogD (pH = 7.4): -0.17628825
• Log P: -0.17611697
• 摩尔折射率: 106.7556 cm^3
• 极化性: 38.39796 Å^3
• 极化表面积: 113.94 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: 0.73
• LOG S: -2.56
• 极化表面积: 113.94 Å^2
• 可自由旋转的化学键: 5