N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-3-(methylsulfanyl)propanamide

• ChemBase编号: 454799
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c1(nc2c(C(NC(=O)CCSC)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: CSCCC(=O)NC1CCCc2c1cnc(n2)N1CCC(CC1)CO
• InChI: InChI=1S/C18H28N4O2S/c1-25-10-7-17(24)20-15-3-2-4-16-14(15)11-19-18(21-16)22-8-5-13(12-23)6-9-22/h11,13,15,23H,2-10,12H2,1H3,(H,20,24)
• InChIKey: GQXDAXODTBKDOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-3-(methylsulfanyl)propanamide
• 别名: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 14.991188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4745897
• LogD (pH = 7.4): 1.4806155
• Log P: 1.4806929
• 摩尔折射率: 102.3956 cm^3
• 极化性: 38.825134 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -4.9
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5