6-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 354655
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H21N5O/c1-12-7-8-18-23-16(11-24(18)10-12)19(25)20-9-17-21-13(2)14-5-3-4-6-15(14)22-17/h7-8,10-11H,3-6,9H2,1-2H3,(H,20,25)
• InChIKey: OEYNCNNLXUZUJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.404933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5981822
• LogD (pH = 7.4): 2.6073341
• Log P: 2.6074524
• 摩尔折射率: 97.0182 cm^3
• 极化性: 35.785404 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.11
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3