5-(2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 653159
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCC(c2n(ccn2)CCOC)CC1)C
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H25N5O4/c1-21-17(25)14(12-20-18(21)26)11-15(24)22-6-3-13(4-7-22)16-19-5-8-23(16)9-10-27-2/h5,8,12-13H,3-4,6-7,9-11H2,1-2H3,(H,20,26)
• InChIKey: CKKYKMGJJRLPIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-(2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)-3-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.558056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6927487
• LogD (pH = 7.4): -1.0501282
• Log P: -1.0203305
• 摩尔折射率: 98.237 cm^3
• 极化性: 37.40037 Å^3
• 极化表面积: 96.77 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: -0.02
• LOG S: -3.23
• 极化表面积: 102.22 Å^2
• 可自由旋转的化学键: 6