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

• ChemBase编号: 365028
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c2c(CN(C(=O)C3CC3)CC2)ncn1)N1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)c1ncnc2c1CCN(C2)C(=O)C1CC1
• InChI: InChI=1S/C17H23N5O2/c1-18-16(23)12-4-6-21(8-12)15-13-5-7-22(17(24)11-2-3-11)9-14(13)19-10-20-15/h10-12H,2-9H2,1H3,(H,18,23)
• InChIKey: LWDHKHVMOJIONC-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}-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-{7-cyclopropanecarbonyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}-N-methylpyrrolidine-3-carboxamide
• 别名: 1-[7-(cyclopropylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.265066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0046886336
• LogD (pH = 7.4): 0.02263369
• Log P: 0.02286746
• 摩尔折射率: 90.8107 cm^3
• 极化性: 33.882427 Å^3
• 极化表面积: 78.43 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: 1
• Log P: -1.45
• LOG S: -1.67
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3