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

• ChemBase编号: 531927
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nc2c(C(NC(=O)c3occc3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC(=O)c1ccco1)(C)C
• InChI: InChI=1S/C20H26N4O3/c1-20(2)10-15(22-18(26)17-4-3-9-27-17)14-12-21-19(23-16(14)11-20)24-7-5-13(25)6-8-24/h3-4,9,12-13,15,25H,5-8,10-11H2,1-2H3,(H,22,26)
• InChIKey: KURDITBCEYMWPT-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]furan-2-carboxamide
• IUPAC传统名: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]furan-2-carboxamide
• 别名: N-[2-(4-hydroxy-1-piperidinyl)-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.033349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.458164
• LogD (pH = 7.4): 1.4633693
• Log P: 1.4634361
• 摩尔折射率: 102.5815 cm^3
• 极化性: 38.353207 Å^3
• 极化表面积: 91.49 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: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -5.25
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 3