4-(1-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazol-1-yl}ethyl)pyrimidine

• ChemBase编号: 366731
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1(nnc(c1)CC1=C(CCCC1(C)C)C)C(c1ncncc1)C
• Canonical SMILES: CC1=C(Cc2nnn(c2)C(c2ccncn2)C)C(CCC1)(C)C
• InChI: InChI=1S/C18H25N5/c1-13-6-5-8-18(3,4)16(13)10-15-11-23(22-21-15)14(2)17-7-9-19-12-20-17/h7,9,11-12,14H,5-6,8,10H2,1-4H3
• InChIKey: CYHUISDIELGYFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazol-1-yl}ethyl)pyrimidine
• IUPAC传统名: 4-(1-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1,2,3-triazol-1-yl}ethyl)pyrimidine
• 别名: 4-(1-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazol-1-yl}ethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3296783
• LogD (pH = 7.4): 3.3297498
• Log P: 3.3297508
• 摩尔折射率: 103.0915 cm^3
• 极化性: 35.107544 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.5
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4