2-({2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}amino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 456801
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: [nH]1c(=O)c2c(nc1NCCNc1nc(nc(c1)C)CCCC)CNCC2
• Canonical SMILES: CCCCc1nc(NCCNc2nc3CNCCc3c(=O)[nH]2)cc(n1)C
• InChI: InChI=1S/C18H27N7O/c1-3-4-5-15-22-12(2)10-16(24-15)20-8-9-21-18-23-14-11-19-7-6-13(14)17(26)25-18/h10,19H,3-9,11H2,1-2H3,(H,20,22,24)(H2,21,23,25,26)
• InChIKey: ASOLYJASXTZCIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}amino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-({2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}amino)-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-({2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}amino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.112403
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.5594113
• LogD (pH = 7.4): 0.4637513
• Log P: 1.1800816
• 摩尔折射率: 103.6489 cm^3
• 极化性: 38.21405 Å^3
• 极化表面积: 103.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.75
• LOG S: -3.3
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 8