N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 523231
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(nc(sc1)CCC)C(=O)NC1c2c(nc(nc2)N(C)C)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C17H23N5OS/c1-4-6-15-19-14(10-24-15)16(23)20-12-7-5-8-13-11(12)9-18-17(21-13)22(2)3/h9-10,12H,4-8H2,1-3H3,(H,20,23)
• InChIKey: UAZYLHNQULCOOS-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-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.661339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.803703
• LogD (pH = 7.4): 2.8107848
• Log P: 2.8108761
• 摩尔折射率: 95.9476 cm^3
• 极化性: 35.612022 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.81
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5