4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 497094
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c1(nc(nc2c1CCCC2)N)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Nc1nc(N2CCN(CC2)Cc2nccn2C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H25N7/c1-22-7-6-19-15(22)12-23-8-10-24(11-9-23)16-13-4-2-3-5-14(13)20-17(18)21-16/h6-7H,2-5,8-12H2,1H3,(H2,18,20,21)
• InChIKey: WLFLNLKPELPZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 17.690998
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7441639
• LogD (pH = 7.4): 1.2954276
• Log P: 1.6782323
• 摩尔折射率: 97.0104 cm^3
• 极化性: 35.472717 Å^3
• 极化表面积: 76.1 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -1.92
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 3