N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 744015
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(=O)[nH]c(cc1C(=O)NCCc1nc2c(c(n1)C)CCC2)CC(C)C
• Canonical SMILES: CC(Cc1[nH]c(=O)nc(c1)C(=O)NCCc1nc(C)c2c(n1)CCC2)C
• InChI: InChI=1S/C19H25N5O2/c1-11(2)9-13-10-16(24-19(26)22-13)18(25)20-8-7-17-21-12(3)14-5-4-6-15(14)23-17/h10-11H,4-9H2,1-3H3,(H,20,25)(H,22,24,26)
• InChIKey: ANJBPFZWWDHDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: 6-isobutyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2-oxo-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.627928
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.193327
• LogD (pH = 7.4): 2.1913512
• Log P: 2.193696
• 摩尔折射率: 100.0977 cm^3
• 极化性: 37.39502 Å^3
• 极化表面积: 96.34 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: 2
• Log P: 2.29
• LOG S: -3.75
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6