2-(cyclohex-1-en-1-ylmethyl)-6-(1-methylpiperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 468484
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: n1c(cc(=O)[nH]c1CC1=CCCCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)c1cc(=O)[nH]c(n1)CC1=CCCCC1
• InChI: InChI=1S/C17H25N3O/c1-20-9-7-14(8-10-20)15-12-17(21)19-16(18-15)11-13-5-3-2-4-6-13/h5,12,14H,2-4,6-11H2,1H3,(H,18,19,21)
• InChIKey: KQKQZXSAHMQVBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-ylmethyl)-6-(1-methylpiperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(cyclohex-1-en-1-ylmethyl)-6-(1-methylpiperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-(cyclohex-1-en-1-ylmethyl)-6-(1-methylpiperidin-4-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.435016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4895289
• LogD (pH = 7.4): 0.09021907
• Log P: 1.2361981
• 摩尔折射率: 87.3166 cm^3
• 极化性: 32.83503 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.02
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3