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

• ChemBase编号: 387993
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: [nH]1c(=O)c2c(nc1NCCN(c1cc(ccc1)C)CC)CNCC2
• Canonical SMILES: CCN(c1cccc(c1)C)CCNc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C18H25N5O/c1-3-23(14-6-4-5-13(2)11-14)10-9-20-18-21-16-12-19-8-7-15(16)17(24)22-18/h4-6,11,19H,3,7-10,12H2,1-2H3,(H2,20,21,22,24)
• InChIKey: NHBKRIBVAQWBKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.109848
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1055713
• LogD (pH = 7.4): 0.75315887
• Log P: 1.3641484
• 摩尔折射率: 97.6509 cm^3
• 极化性: 36.38886 Å^3
• 极化表面积: 68.76 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: 3
• 质子供体: 3
• Log P: 2.02
• LOG S: -3.32
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6