4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 827447
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)nc(nc2c1CCCC2)N
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H26N6O/c1-13-11-15(12-14(2)22-13)25-7-9-26(10-8-25)19(27)18-16-5-3-4-6-17(16)23-20(21)24-18/h11-12H,3-10H2,1-2H3,(H2,21,23,24)
• InChIKey: HAOIVGYZIROWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]carbonyl}-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 16.914785
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21882972
• LogD (pH = 7.4): 0.08083904
• Log P: 1.6929162
• 摩尔折射率: 106.5016 cm^3
• 极化性: 39.012844 Å^3
• 极化表面积: 88.24 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.54
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 2