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

• ChemBase编号: 499513
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1nc2n(c1)CCNC2)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H22N6O/c1-11-12-4-2-3-5-13(12)21-15(20-11)8-19-17(24)14-10-23-7-6-18-9-16(23)22-14/h10,18H,2-9H2,1H3,(H,19,24)
• InChIKey: CVFZUZNPUNYLEH-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]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.053279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37571645
• LogD (pH = 7.4): 0.6748593
• Log P: 0.7359022
• 摩尔折射率: 90.5561 cm^3
• 极化性: 34.1356 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.1
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3