1-[2-methyl-4-({3-[(5-methylpyridin-2-yl)amino]propyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 838011
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12c(nc(nc1NCCCNc1ncc(cc1)C)C)CN(C(=O)C)CC2
• Canonical SMILES: Cc1ccc(nc1)NCCCNc1nc(C)nc2c1CCN(C2)C(=O)C
• InChI: InChI=1S/C19H26N6O/c1-13-5-6-18(22-11-13)20-8-4-9-21-19-16-7-10-25(15(3)26)12-17(16)23-14(2)24-19/h5-6,11H,4,7-10,12H2,1-3H3,(H,20,22)(H,21,23,24)
• InChIKey: HGDPEUPIOMYHNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-({3-[(5-methylpyridin-2-yl)amino]propyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-methyl-4-({3-[(5-methylpyridin-2-yl)amino]propyl}amino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: N-(7-acetyl-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-N'-(5-methylpyridin-2-yl)propane-1,3-diamine

理论计算性质

JChem

• Acid pKa: 19.870043
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.027924512
• LogD (pH = 7.4): 1.3380854
• Log P: 1.4905767
• 摩尔折射率: 105.8013 cm^3
• 极化性: 38.25205 Å^3
• 极化表面积: 83.04 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: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.27
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6