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

• ChemBase编号: 439474
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(nc2c(C(NC(=O)CC=C)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: C=CCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCC(CC1)O
• InChI: InChI=1S/C19H28N4O2/c1-4-5-17(25)21-15-10-19(2,3)11-16-14(15)12-20-18(22-16)23-8-6-13(24)7-9-23/h4,12-13,15,24H,1,5-11H2,2-3H3,(H,21,25)
• InChIKey: MBFCALLOLRYZSN-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]but-3-enamide
• IUPAC传统名: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]but-3-enamide
• 别名: N-[2-(4-hydroxy-1-piperidinyl)-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl]-3-butenamide

理论计算性质

JChem

• Acid pKa: 14.871617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3848584
• LogD (pH = 7.4): 1.3900647
• Log P: 1.3901316
• 摩尔折射率: 98.7921 cm^3
• 极化性: 37.354553 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -4.63
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4