4-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 773210
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(C(=O)N2CCC(c3nc(n[nH]3)C)CC2)nc(nc2c1CCCC2)N
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)N1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C17H23N7O/c1-10-19-15(23-22-10)11-6-8-24(9-7-11)16(25)14-12-4-2-3-5-13(12)20-17(18)21-14/h11H,2-9H2,1H3,(H2,18,20,21)(H,19,22,23)
• InChIKey: JSJJSOQTVHMUIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonyl}-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 9.136827
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3830522
• LogD (pH = 7.4): 1.3759346
• Log P: 1.3836052
• 摩尔折射率: 96.6497 cm^3
• 极化性: 34.81448 Å^3
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.21
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 2