2-[(4-phenylbutyl)amino]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 391986
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: [nH]1c(=O)c2c(nc1NCCCCc1ccccc1)CNCC2
• Canonical SMILES: O=c1[nH]c(NCCCCc2ccccc2)nc2c1CCNC2
• InChI: InChI=1S/C17H22N4O/c22-16-14-9-11-18-12-15(14)20-17(21-16)19-10-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,18H,4-5,8-12H2,(H2,19,20,21,22)
• InChIKey: RUIGDKCUPFROCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.111717
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8396628
• LogD (pH = 7.4): 0.8775936
• Log P: 1.4873061
• 摩尔折射率: 87.9131 cm^3
• 极化性: 33.408264 Å^3
• 极化表面积: 65.52 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: 1.83
• LOG S: -2.94
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6