[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl][1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase编号: 720424
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1ncnc1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H24N6/c1-12(9-22-11-17-10-19-22)18-8-7-16-20-13(2)14-5-3-4-6-15(14)21-16/h10-12,18H,3-9H2,1-2H3
• InChIKey: YNYVPVICOKBBNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl][1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC传统名: [2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl][1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7474778
• LogD (pH = 7.4): -0.5100748
• Log P: 1.5200133
• 摩尔折射率: 98.4156 cm^3
• 极化性: 32.882435 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.61
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6