1-[1-(4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 854776
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N1CCC(n2c(=O)[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N5O3/c1-11-16(12(2)21-18(26)20-11)17(25)23-9-7-13(8-10-23)24-15-6-4-3-5-14(15)22-19(24)27/h3-6,11,13H,7-10H2,1-2H3,(H,22,27)(H2,20,21,26)
• InChIKey: ZFRDJZNNKAMXDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-[1-(4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl)piperidin-4-yl]-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[(4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.471697
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.19594464
• LogD (pH = 7.4): -0.19594659
• Log P: -0.19594322
• 摩尔折射率: 102.2415 cm^3
• 极化性: 37.759346 Å^3
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.44
• LOG S: -3.98
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 2