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

• ChemBase编号: 403767
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(c2n(Cc3nc4c(c(n3)C)CCCC4)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc(nc2c1CCCC2)Cn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C17H20N6/c1-11-13-5-3-4-6-14(13)22-15(21-11)9-23-8-7-18-17(23)16-12(2)19-10-20-16/h7-8,10H,3-6,9H2,1-2H3,(H,19,20)
• InChIKey: YSMZIMKVDIYLFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 4-methyl-2-{[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]methyl}-5,6,7,8-tetrahydroquinazoline
• 别名: 4-methyl-2-[(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)methyl]-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• Acid pKa: 12.179858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2229042
• LogD (pH = 7.4): 1.7469511
• Log P: 1.760553
• 摩尔折射率: 98.8724 cm^3
• 极化性: 33.795586 Å^3
• 极化表面积: 72.28 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: 2.54
• LOG S: -3.62
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3