N-ethyl-1-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide

• ChemBase编号: 419055
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C19H24N6O/c1-2-22-19(26)14-6-9-25(12-14)18-15-5-8-21-11-16(15)23-17(24-18)13-4-3-7-20-10-13/h3-4,7,10,14,21H,2,5-6,8-9,11-12H2,1H3,(H,22,26)
• InChIKey: GWDANISRAMPYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.381009
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2665462
• LogD (pH = 7.4): 0.49683583
• Log P: 1.2852573
• 摩尔折射率: 111.8484 cm^3
• 极化性: 38.66561 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.46
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4