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

• ChemBase编号: 594991
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CCNC(=O)c2cnn3c2n(C)cc3)nc2c1CCCC2
• InChI: InChI=1S/C18H22N6O/c1-12-13-5-3-4-6-15(13)22-16(21-12)7-8-19-17(25)14-11-20-24-10-9-23(2)18(14)24/h9-11H,3-8H2,1-2H3,(H,19,25)
• InChIKey: BPOXMRKJBBIYGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: 1-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.251949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.040465
• LogD (pH = 7.4): 2.0408025
• Log P: 2.0408075
• 摩尔折射率: 105.7633 cm^3
• 极化性: 35.340607 Å^3
• 极化表面积: 77.11 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: 1.6
• LOG S: -3.03
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4