5-[4-(butylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 377584
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCc2c(ncnc2CC1)NCCCC
• Canonical SMILES: CCCCNc1ncnc2c1CCN(CC2)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H24N6O2/c1-3-4-7-19-16-13-5-8-24(9-6-15(13)21-11-22-16)18(26)14-10-20-12(2)23-17(14)25/h10-11H,3-9H2,1-2H3,(H,19,21,22)(H,20,23,25)
• InChIKey: XZTQPGWCGLIHAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(butylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[4-(butylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[4-(butylamino)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]carbonyl}-2-methylpyrimidin-4(3H)-one

理论计算性质

Provided by Chembridge

• LOG S: -2.35
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.64

JChem

• 摩尔折射率: 100.1842 cm^3
• 极化性: 36.932636 Å^3
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.010839
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.21111211
• LogD (pH = 7.4): 0.25895968
• Log P: 0.2690392