6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 529321
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H25N5O4/c1-20-14(11-15(24)21(2)18(20)26)17(25)23-7-4-5-13(12-23)16-19-6-8-22(16)9-10-27-3/h6,8,11,13H,4-5,7,9-10,12H2,1-3H3
• InChIKey: YANDPBOKTKCXMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1916007
• LogD (pH = 7.4): -0.5608187
• Log P: -0.53299797
• 摩尔折射率: 99.6615 cm^3
• 极化性: 37.400288 Å^3
• 极化表面积: 87.98 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: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.99
• 极化表面积: 91.36 Å^2
• 可自由旋转的化学键: 5