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

• ChemBase编号: 333575
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n1c(nc2c(c1NCCc1nc[nH]c1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCc1c[nH]cn1)N(C)C
• InChI: InChI=1S/C16H23N7O/c1-11(24)23-7-5-13-14(9-23)20-16(22(2)3)21-15(13)18-6-4-12-8-17-10-19-12/h8,10H,4-7,9H2,1-3H3,(H,17,19)(H,18,20,21)
• InChIKey: OSBGMNKUEJZXSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[2-(1H-imidazol-4-yl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{[2-(1H-imidazol-4-yl)ethyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-[2-(1H-imidazol-4-yl)ethyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 摩尔折射率: 94.9501 cm^3
• 极化性: 34.225365 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.448659
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3199072
• LogD (pH = 7.4): 0.029954154
• Log P: 0.11794022

Provided by Chembridge

• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.51