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

• ChemBase编号: 374332
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: [nH]1c(=O)c2c(nc1NCCCNc1cnccc1)CNCC2
• Canonical SMILES: O=c1[nH]c(NCCCNc2cccnc2)nc2c1CCNC2
• InChI: InChI=1S/C15H20N6O/c22-14-12-4-8-17-10-13(12)20-15(21-14)19-7-2-6-18-11-3-1-5-16-9-11/h1,3,5,9,17-18H,2,4,6-8,10H2,(H2,19,20,21,22)
• InChIKey: GMQDZLGAWKTYLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.11175
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.9338179
• LogD (pH = 7.4): -1.9142798
• Log P: -1.2983705
• 摩尔折射率: 86.3348 cm^3
• 极化性: 31.89493 Å^3
• 极化表面积: 90.44 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: 4
• Log P: 0.19
• LOG S: -2.86
• 极化表面积: 94.73 Å^2
• 可自由旋转的化学键: 6