6-{1-[(2E)-5-methyl-2-(propan-2-yl)hex-2-en-1-yl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 319313
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: c1c(nc[nH]c1=O)C1CCN(C/C(=C/CC(C)C)/C(C)C)CC1
• Canonical SMILES: CC(/C(=C\CC(C)C)/CN1CCC(CC1)c1nc[nH]c(=O)c1)C
• InChI: InChI=1S/C19H31N3O/c1-14(2)5-6-17(15(3)4)12-22-9-7-16(8-10-22)18-11-19(23)21-13-20-18/h6,11,13-16H,5,7-10,12H2,1-4H3,(H,20,21,23)/b17-6-
• InChIKey: HEQPZVFANZEFEB-FMQZQXMHSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(2E)-5-methyl-2-(propan-2-yl)hex-2-en-1-yl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[(2E)-2-isopropyl-5-methylhex-2-en-1-yl]piperidin-4-yl}-3H-pyrimidin-4-one
• 别名: 6-{1-[(2E)-2-isopropyl-5-methylhex-2-en-1-yl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.703547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29799312
• LogD (pH = 7.4): 1.0945148
• Log P: 2.4161212
• 摩尔折射率: 98.2172 cm^3
• 极化性: 37.25577 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.46
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6