N2-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-N4,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 539164
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(nc(cc(n1)C)NC)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: CNc1nc(nc(c1)C)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H30N6/c1-12-8-16(21-7)26-18(23-12)25-15-10-20(5,6)9-14-13(15)11-22-17(24-14)19(2,3)4/h8,11,15H,9-10H2,1-7H3,(H2,21,23,25,26)
• InChIKey: DAENYNYBZRXLCI-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)-N4,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-N4,6-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-N~4~,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.298071
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3931859
• LogD (pH = 7.4): 3.572756
• Log P: 4.181711
• 摩尔折射率: 108.3463 cm^3
• 极化性: 39.74942 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: 2.84
• LOG S: -4.21
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4