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

• ChemBase编号: 828905
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: c1(nc2c(C(NC(=O)CCSC)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: CSCCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCC(CC1)O
• InChI: InChI=1S/C19H30N4O2S/c1-19(2)10-15(21-17(25)6-9-26-3)14-12-20-18(22-16(14)11-19)23-7-4-13(24)5-8-23/h12-13,15,24H,4-11H2,1-3H3,(H,21,25)
• InChIKey: NUYHTAMCGARTFP-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]-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-3-(methylsulfanyl)propanamide
• 别名: N-[2-(4-hydroxy-1-piperidinyl)-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl]-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 14.898626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6018851
• LogD (pH = 7.4): 1.6070915
• Log P: 1.6071583
• 摩尔折射率: 106.6013 cm^3
• 极化性: 40.662342 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 1.46
• LOG S: -5.31
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4