2-tert-butyl-N-(cyclopropylmethyl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 436452
• 分子式: C18H29N3
• 平均质量: 287.44296
• 单一同位素质量: 287.23614794
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NCC1CC1)(C)C
• Canonical SMILES: CC1(C)CC(NCC2CC2)c2c(C1)nc(nc2)C(C)(C)C
• InChI: InChI=1S/C18H29N3/c1-17(2,3)16-20-11-13-14(19-10-12-6-7-12)8-18(4,5)9-15(13)21-16/h11-12,14,19H,6-10H2,1-5H3
• InChIKey: GXEMERWGDQMRFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8535182
• LogD (pH = 7.4): 2.0164664
• Log P: 4.139595
• 摩尔折射率: 87.0208 cm^3
• 极化性: 34.246704 Å^3
• 极化表面积: 37.81 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: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.14
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 4