2-tert-butyl-N-[(2-ethylpyrimidin-5-yl)methyl]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 603920
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NCc1cnc(nc1)CC)(C)C
• Canonical SMILES: CCc1ncc(cn1)CNC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H31N5/c1-7-18-23-11-14(12-24-18)10-22-16-8-21(5,6)9-17-15(16)13-25-19(26-17)20(2,3)4/h11-13,16,22H,7-10H2,1-6H3
• InChIKey: SYICIBPWLNYRHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-[(2-ethylpyrimidin-5-yl)methyl]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 2-tert-butyl-N-[(2-ethylpyrimidin-5-yl)methyl]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 2-tert-butyl-N-[(2-ethyl-5-pyrimidinyl)methyl]-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8073289
• LogD (pH = 7.4): 3.562257
• Log P: 4.347416
• 摩尔折射率: 105.607 cm^3
• 极化性: 40.84885 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.92
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4