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

• ChemBase编号: 698466
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(C(=O)NC2c3c(nc(N4CCC(CC4)CO)nc3)CCC2)n(ncc1)C
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)c1ccnn1C
• InChI: InChI=1S/C19H26N6O2/c1-24-17(5-8-21-24)18(27)22-15-3-2-4-16-14(15)11-20-19(23-16)25-9-6-13(12-26)7-10-25/h5,8,11,13,15,26H,2-4,6-7,9-10,12H2,1H3,(H,22,27)
• InChIKey: WWDLGZHLXZJYHX-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}-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2-methylpyrazole-3-carboxamide
• 别名: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.435121
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6184679
• LogD (pH = 7.4): 0.6245076
• Log P: 0.6245852
• 摩尔折射率: 114.7658 cm^3
• 极化性: 38.222134 Å^3
• 极化表面积: 96.17 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: 6
• 质子供体: 2
• Log P: 0.66
• LOG S: -5.13
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4