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

• ChemBase编号: 407966
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(nc2c(C(NC(=O)c3cscc3)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)c1cscc1
• InChI: InChI=1S/C19H24N4O2S/c24-11-13-4-7-23(8-5-13)19-20-10-15-16(2-1-3-17(15)22-19)21-18(25)14-6-9-26-12-14/h6,9-10,12-13,16,24H,1-5,7-8,11H2,(H,21,25)
• InChIKey: OGPNJTKMJOEFAC-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}thiophene-3-carboxamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}thiophene-3-carboxamide
• 别名: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.870739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0510638
• LogD (pH = 7.4): 2.0570886
• Log P: 2.0571659
• 摩尔折射率: 103.0907 cm^3
• 极化性: 38.303417 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: 1.82
• LOG S: -5.45
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4