N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 677638
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12n(c(cn1)CC(=O)NCc1nc3c(c(n1)C)CCCC3)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H23N5O/c1-13-6-5-9-25-15(11-22-20(13)25)10-19(26)21-12-18-23-14(2)16-7-3-4-8-17(16)24-18/h5-6,9,11H,3-4,7-8,10,12H2,1-2H3,(H,21,26)
• InChIKey: GBCGAJYGLROLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.056496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3302089
• LogD (pH = 7.4): 2.1200595
• Log P: 2.1724546
• 摩尔折射率: 101.3191 cm^3
• 极化性: 37.829998 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.37
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4