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

• ChemBase编号: 341914
• 分子式: C20H30N8O
• 平均质量: 398.5052
• 单一同位素质量: 398.25425762
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nc(nc3c2CCCC3)N)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1nc(N)nc2c1CCCC2)C
• InChI: InChI=1S/C20H30N8O/c1-26(2)12-16-24-25-18(27(16)3)13-8-10-28(11-9-13)19(29)17-14-6-4-5-7-15(14)22-20(21)23-17/h13H,4-12H2,1-3H3,(H2,21,22,23)
• InChIKey: XHUAKXDVHGKOEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.915167
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.57754594
• LogD (pH = 7.4): 0.41034928
• Log P: 0.46169296
• 摩尔折射率: 115.1012 cm^3
• 极化性: 41.85094 Å^3
• 极化表面积: 106.06 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: 1
• Log P: 0.72
• LOG S: -2.72
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 4