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

• ChemBase编号: 747009
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(nc2c(c1NCCCN1C(=O)CCC1)CCNC2)c1ncccc1
• Canonical SMILES: O=C1CCCN1CCCNc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C19H24N6O/c26-17-6-3-11-25(17)12-4-9-22-18-14-7-10-20-13-16(14)23-19(24-18)15-5-1-2-8-21-15/h1-2,5,8,20H,3-4,6-7,9-13H2,(H,22,23,24)
• InChIKey: SPPPLSXLOBVSMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.514828
• LogD (pH = 7.4): 0.23997985
• Log P: 1.0174692
• 摩尔折射率: 112.1982 cm^3
• 极化性: 38.672638 Å^3
• 极化表面积: 83.04 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: 2
• Log P: -0.48
• LOG S: -2.67
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6