6-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 422396
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1cc(=O)[nH]c(=O)[nH]1)c1cccc(c1)C
• InChI: InChI=1S/C22H23N5O3/c1-13-5-3-6-15(9-13)17-11-23-14(2)24-20(17)16-7-4-8-27(12-16)21(29)18-10-19(28)26-22(30)25-18/h3,5-6,9-11,16H,4,7-8,12H2,1-2H3,(H2,25,26,28,30)
• InChIKey: BRQZRZYAEDSENO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({3-[2-methyl-5-(3-methylphenyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.813837
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9436707
• LogD (pH = 7.4): 1.9277165
• Log P: 1.9440068
• 摩尔折射率: 112.59 cm^3
• 极化性: 43.360283 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -5.59
• 极化表面积: 111.81 Å^2
• 可自由旋转的化学键: 3