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

• ChemBase编号: 824129
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NC2CN(Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NC1CCN(C1)Cc1ccccc1)C1CC1
• InChI: InChI=1S/C22H27N5O/c28-22(17-6-7-17)27-11-9-19-20(14-27)23-15-24-21(19)25-18-8-10-26(13-18)12-16-4-2-1-3-5-16/h1-5,15,17-18H,6-14H2,(H,23,24,25)
• InChIKey: YJUMZLLCHCWUOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-{7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidin-3-amine
• IUPAC传统名: 1-benzyl-N-{7-cyclopropanecarbonyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidin-3-amine
• 别名: N-(1-benzylpyrrolidin-3-yl)-7-(cyclopropylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.16844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9963571
• LogD (pH = 7.4): 0.76594806
• Log P: 1.8777384
• 摩尔折射率: 111.4284 cm^3
• 极化性: 41.907833 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.4
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5