1-(3-{[7-acetyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one

• ChemBase编号: 435487
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n1c(nc2c(c1NCCCN1C(=O)CCC1)CCN(C2)C(=O)C)c1ccncc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCCN1CCCC1=O)c1ccncc1
• InChI: InChI=1S/C21H26N6O2/c1-15(28)27-13-7-17-18(14-27)24-20(16-5-9-22-10-6-16)25-21(17)23-8-3-12-26-11-2-4-19(26)29/h5-6,9-10H,2-4,7-8,11-14H2,1H3,(H,23,24,25)
• InChIKey: YXPSNEFXNYORSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[7-acetyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-{[7-acetyl-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• 别名: 1-(3-{[7-acetyl-2-(4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}propyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.547855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3199005
• LogD (pH = 7.4): 0.35097876
• Log P: 0.35138875
• 摩尔折射率: 122.1361 cm^3
• 极化性: 42.115604 Å^3
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.99
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 6