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

• ChemBase编号: 314005
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1nc(cn1CCc1[nH]c(=O)cc(n1)C)CC1=C(CCCC1(C)C)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCn1nnc(c1)CC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C19H27N5O/c1-13-6-5-8-19(3,4)16(13)11-15-12-24(23-22-15)9-7-17-20-14(2)10-18(25)21-17/h10,12H,5-9,11H2,1-4H3,(H,20,21,25)
• InChIKey: SDMANCSGWKNFSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.243701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5098026
• LogD (pH = 7.4): 2.5044115
• Log P: 2.5098825
• 摩尔折射率: 111.152 cm^3
• 极化性: 37.479645 Å^3
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.01
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5