N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2,4,5-trimethylbenzamide

• ChemBase编号: 453047
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nc2c(C(NC(=O)c3cc(c(cc3C)C)C)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(c1cc(C)c(cc1C)C)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C20H26N4O/c1-12-9-14(3)15(10-13(12)2)19(25)22-17-7-6-8-18-16(17)11-21-20(23-18)24(4)5/h9-11,17H,6-8H2,1-5H3,(H,22,25)
• InChIKey: WOGUCTPBBSJHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2,4,5-trimethylbenzamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2,4,5-trimethylbenzamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2,4,5-trimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.640676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.031157
• LogD (pH = 7.4): 4.0382366
• Log P: 4.0383277
• 摩尔折射率: 102.5662 cm^3
• 极化性: 37.634514 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.99
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3