2-tert-butyl-N-(5,6-dimethylpyrimidin-4-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 723393
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1Nc1c(c(ncn1)C)C)(C)C
• Canonical SMILES: Cc1ncnc(c1C)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H29N5/c1-12-13(2)22-11-23-17(12)24-15-8-20(6,7)9-16-14(15)10-21-18(25-16)19(3,4)5/h10-11,15H,8-9H2,1-7H3,(H,22,23,24)
• InChIKey: REPJUZQJCKABPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.557577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9488523
• LogD (pH = 7.4): 4.4454465
• Log P: 4.4577465
• 摩尔折射率: 103.2477 cm^3
• 极化性: 38.53519 Å^3
• 极化表面积: 63.59 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: 1
• Log P: 4.17
• LOG S: -5.24
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 3