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

• ChemBase编号: 679684
• 分子式: C18H26N8O2
• 平均质量: 386.45144
• 单一同位素质量: 386.21787211
• SMILES: c1(nc(n[nH]1)N)C(=O)NC1c2c(nc(N3CCC(CC3)O)nc2)CC(C1)(C)C
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC(=O)c1[nH]nc(n1)N)(C)C
• InChI: InChI=1S/C18H26N8O2/c1-18(2)7-12(21-15(28)14-23-16(19)25-24-14)11-9-20-17(22-13(11)8-18)26-5-3-10(27)4-6-26/h9-10,12,27H,3-8H2,1-2H3,(H,21,28)(H3,19,23,24,25)
• InChIKey: UPMGAHPFZVEBSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.930231
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.24141234
• LogD (pH = 7.4): 0.13905077
• Log P: 0.2482588
• 摩尔折射率: 107.1757 cm^3
• 极化性: 38.610058 Å^3
• 极化表面积: 145.94 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: 6
• 质子供体: 4
• Log P: 0.68
• LOG S: -2.6
• 极化表面积: 145.94 Å^2
• 可自由旋转的化学键: 3