N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 494639
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: c1([nH]nc(c1)C)C(=O)NC1c2c(nc(nc2)N(Cc2ccccc2)C)CC(C1)(C)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H28N6O/c1-15-10-18(28-27-15)21(30)25-19-11-23(2,3)12-20-17(19)13-24-22(26-20)29(4)14-16-8-6-5-7-9-16/h5-10,13,19H,11-12,14H2,1-4H3,(H,25,30)(H,27,28)
• InChIKey: WXGHIROGKMXDAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl}-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.868513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1598403
• LogD (pH = 7.4): 3.1636531
• Log P: 3.1651583
• 摩尔折射率: 119.2353 cm^3
• 极化性: 44.195686 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -5.0
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5