5-(2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 353727
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H27N5O3/c1-13-16(19(26)22-14(2)21-13)11-17(25)24-7-4-5-15(12-24)18-20-6-8-23(18)9-10-27-3/h6,8,15H,4-5,7,9-12H2,1-3H3,(H,21,22,26)
• InChIKey: RWOIRZBXWLZIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-(2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.217661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1985083
• LogD (pH = 7.4): -0.573453
• Log P: -0.5398194
• 摩尔折射率: 102.3858 cm^3
• 极化性: 38.705326 Å^3
• 极化表面积: 88.82 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.32
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6