6-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 353279
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1Nc1ncc(C(=O)N(C)C)cc1)(C)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C22H31N5O/c1-21(2,3)20-24-13-15-16(10-22(4,5)11-17(15)26-20)25-18-9-8-14(12-23-18)19(28)27(6)7/h8-9,12-13,16H,10-11H2,1-7H3,(H,23,25)
• InChIKey: PZUBPCCXIRLWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-[(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)amino]-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 17.975864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6737802
• LogD (pH = 7.4): 3.7844002
• Log P: 3.7860184
• 摩尔折射率: 113.6656 cm^3
• 极化性: 42.415916 Å^3
• 极化表面积: 71.01 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: 2.75
• LOG S: -4.33
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4