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

• ChemBase编号: 446335
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1([nH]c(=O)c2c(n1)CNCC2)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: O=c1[nH]c(NC(c2ccccc2)CCn2cncn2)nc2c1CCNC2
• InChI: InChI=1S/C18H21N7O/c26-17-14-6-8-19-10-16(14)23-18(24-17)22-15(13-4-2-1-3-5-13)7-9-25-12-20-11-21-25/h1-5,11-12,15,19H,6-10H2,(H2,22,23,24,26)
• InChIKey: AGRAZCCAZAOCMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-{[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-{[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.099015
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3542202
• LogD (pH = 7.4): -0.6375186
• Log P: -0.03331198
• 摩尔折射率: 110.6582 cm^3
• 极化性: 37.091763 Å^3
• 极化表面积: 96.23 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: 5
• 质子供体: 3
• Log P: 0.06
• LOG S: -3.12
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6