N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 441666
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NC1c2c(nc(N3CCC(CC3)O)nc2)CC(C1)(C)C
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC(=O)c1[nH][nH]c(=O)c1)(C)C
• InChI: InChI=1S/C19H26N6O3/c1-19(2)8-14(21-17(28)13-7-16(27)24-23-13)12-10-20-18(22-15(12)9-19)25-5-3-11(26)4-6-25/h7,10-11,14,26H,3-6,8-9H2,1-2H3,(H,21,28)(H2,23,24,27)
• InChIKey: JFQBSQFKLCKWQF-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]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.9754095
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.9825128
• LogD (pH = 7.4): -1.6075118
• Log P: -0.5900479
• 摩尔折射率: 115.8233 cm^3
• 极化性: 39.03983 Å^3
• 极化表面积: 119.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.71
• LOG S: -2.62
• 极化表面积: 127.0 Å^2
• 可自由旋转的化学键: 3