2-tert-butyl-7,7-dimethyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 714580
• 分子式: C21H33N5
• 平均质量: 355.52022
• 单一同位素质量: 355.27359608
• SMILES: n1(ncc(c1)CNC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C)C(C)C
• Canonical SMILES: CC(n1ncc(c1)CNC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C21H33N5/c1-14(2)26-13-15(11-24-26)10-22-17-8-21(6,7)9-18-16(17)12-23-19(25-18)20(3,4)5/h11-14,17,22H,8-10H2,1-7H3
• InChIKey: XQIHAUZNRWEERQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-7,7-dimethyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 2-tert-butyl-N-[(1-isopropylpyrazol-4-yl)methyl]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 2-tert-butyl-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5761012
• LogD (pH = 7.4): 3.3286858
• Log P: 4.214982
• 摩尔折射率: 117.7622 cm^3
• 极化性: 41.284016 Å^3
• 极化表面积: 55.63 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: 3.0
• LOG S: -5.33
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4