3-methyl-2-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenyl-1,2-diazinane

• ChemBase编号: 769377
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: N1(Cc2n(ccn2)C)N(c2ccccc2)CCCC1C
• Canonical SMILES: CC1CCCN(N1Cc1nccn1C)c1ccccc1
• InChI: InChI=1S/C16H22N4/c1-14-7-6-11-19(15-8-4-3-5-9-15)20(14)13-16-17-10-12-18(16)2/h3-5,8-10,12,14H,6-7,11,13H2,1-2H3
• InChIKey: VPLKVDPMIHMHQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenyl-1,2-diazinane
• IUPAC传统名: 3-methyl-2-[(1-methylimidazol-2-yl)methyl]-1-phenyl-1,2-diazinane
• 别名: 3-methyl-2-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenylhexahydropyridazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7506514
• LogD (pH = 7.4): 2.2856743
• Log P: 2.3027928
• 摩尔折射率: 91.9302 cm^3
• 极化性: 31.389437 Å^3
• 极化表面积: 24.3 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: 2
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.72
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3