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

• ChemBase编号: 515124
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: c1(cc([nH]n1)N)C(=O)NC1c2c(nc(N3CCC(CC3)O)nc2)CC(C1)(C)C
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC(=O)c1n[nH]c(c1)N)(C)C
• InChI: InChI=1S/C19H27N7O2/c1-19(2)8-14(22-17(28)13-7-16(20)25-24-13)12-10-21-18(23-15(12)9-19)26-5-3-11(27)4-6-26/h7,10-11,14,27H,3-6,8-9H2,1-2H3,(H,22,28)(H3,20,24,25)
• InChIKey: WXIGMXLVQLZMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.750684
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.3482256
• LogD (pH = 7.4): 0.3516364
• Log P: 0.35358885
• 摩尔折射率: 107.4597 cm^3
• 极化性: 39.45364 Å^3
• 极化表面积: 133.05 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: 0.36
• LOG S: -2.32
• 极化表面积: 133.05 Å^2
• 可自由旋转的化学键: 3