N4-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 648668
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1Nc1nc(nc(c1)C)N)(C)C
• Canonical SMILES: Cc1cc(nc(n1)N)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H28N6/c1-11-7-15(25-17(20)22-11)23-13-8-19(5,6)9-14-12(13)10-21-16(24-14)18(2,3)4/h7,10,13H,8-9H2,1-6H3,(H3,20,22,23,25)
• InChIKey: ZNDSYOAOEYIDDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.01989
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.019292
• LogD (pH = 7.4): 3.097949
• Log P: 3.8443854
• 摩尔折射率: 102.8529 cm^3
• 极化性: 37.90815 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 2
• Log P: 3.82
• LOG S: -4.95
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3