4,6-dimethyl-1-{3-oxo-3-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 555200
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H23N5O3/c1-13-12-14(2)23(18(25)21-13)11-6-16(24)22-9-4-15(5-10-22)26-17-19-7-3-8-20-17/h3,7-8,12,15H,4-6,9-11H2,1-2H3
• InChIKey: VBPRXOGXVYBFJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-{3-oxo-3-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{3-oxo-3-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propyl}pyrimidin-2-one
• 别名: 4,6-dimethyl-1-{3-oxo-3-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.20170099
• LogD (pH = 7.4): -0.20169027
• Log P: -0.20169012
• 摩尔折射率: 97.2652 cm^3
• 极化性: 36.501114 Å^3
• 极化表面积: 87.99 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: 6
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.09
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 5