4,6-dimethyl-1-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 520946
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H23N5O3/c1-12-9-13(2)23(18(26)20-12)11-15(24)22-7-4-5-14(10-22)16(25)17-19-6-8-21(17)3/h6,8-9,14H,4-5,7,10-11H2,1-3H3
• InChIKey: ZABMVBSVFDOYAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 4,6-dimethyl-1-(2-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-2-oxoethyl)-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 15.58069
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39637277
• LogD (pH = 7.4): -0.38039002
• Log P: -0.38018164
• 摩尔折射率: 97.345 cm^3
• 极化性: 36.253372 Å^3
• 极化表面积: 87.87 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: 5
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.59
• 极化表面积: 90.09 Å^2
• 可自由旋转的化学键: 4