N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]thiophene-3-carboxamide

• ChemBase编号: 645367
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(nc2c(C(NC(=O)c3cscc3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC(=O)c1cscc1)(C)C
• InChI: InChI=1S/C20H26N4O2S/c1-20(2)9-16(22-18(26)13-5-8-27-12-13)15-11-21-19(23-17(15)10-20)24-6-3-14(25)4-7-24/h5,8,11-12,14,16,25H,3-4,6-7,9-10H2,1-2H3,(H,22,26)
• InChIKey: KYOFXHFAUSDIKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]thiophene-3-carboxamide
• 别名: N-[2-(4-hydroxy-1-piperidinyl)-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.776424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.178359
• LogD (pH = 7.4): 2.1835647
• Log P: 2.1836314
• 摩尔折射率: 107.2964 cm^3
• 极化性: 40.137558 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -5.96
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3