N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase编号: 860550
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1c2c(c(nc1CNC(=O)c1c(NCC=C)cccc1)C)CCCC2
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H24N4O/c1-3-12-21-17-10-6-5-9-16(17)20(25)22-13-19-23-14(2)15-8-4-7-11-18(15)24-19/h3,5-6,9-10,21H,1,4,7-8,11-13H2,2H3,(H,22,25)
• InChIKey: BGPYIXOBZOSPBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(prop-2-en-1-ylamino)benzamide
• 别名: 2-(allylamino)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.081859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6890028
• LogD (pH = 7.4): 3.689695
• Log P: 3.6897037
• 摩尔折射率: 101.8271 cm^3
• 极化性: 37.473095 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.61
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6