N2-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine

• ChemBase编号: 745487
• 分子式: C22H32N6
• 平均质量: 380.52968
• 单一同位素质量: 380.26884505
• SMILES: n1c(nc2c(c1NC)CCC2)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: CNc1nc(NC2CC(C)(C)Cc3c2cnc(n3)C(C)(C)C)nc2c1CCC2
• InChI: InChI=1S/C22H32N6/c1-21(2,3)19-24-12-14-16(25-19)10-22(4,5)11-17(14)27-20-26-15-9-7-8-13(15)18(23-6)28-20/h12,17H,7-11H2,1-6H3,(H2,23,26,27,28)
• InChIKey: TZNDJDDOGGPSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine
• IUPAC传统名: N2-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine
• 别名: N~2~-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-N~4~-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.7401285
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2520175
• LogD (pH = 7.4): 4.563662
• Log P: 4.8600535
• 摩尔折射率: 116.2122 cm^3
• 极化性: 42.625633 Å^3
• 极化表面积: 75.62 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: 2
• Log P: 3.5
• LOG S: -4.96
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4