1-{7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-4-ethylpiperazine

• ChemBase编号: 513294
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c12c(N3CCN(CC3)CC)ncnc1CN(C(=O)C1CC1)CC2
• Canonical SMILES: CCN1CCN(CC1)c1ncnc2c1CCN(C2)C(=O)C1CC1
• InChI: InChI=1S/C17H25N5O/c1-2-20-7-9-21(10-8-20)16-14-5-6-22(17(23)13-3-4-13)11-15(14)18-12-19-16/h12-13H,2-11H2,1H3
• InChIKey: TYBJLQCFTVYOMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-4-ethylpiperazine
• IUPAC传统名: 1-{7-cyclopropanecarbonyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}-4-ethylpiperazine
• 别名: 7-(cyclopropylcarbonyl)-4-(4-ethylpiperazin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.91990566
• LogD (pH = 7.4): 0.701214
• Log P: 1.0256121
• 摩尔折射率: 91.2636 cm^3
• 极化性: 34.163067 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.11
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3