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

• ChemBase编号: 377291
• 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)c1ccncc1
• Canonical SMILES: O=C1CCCN1CCCNc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C19H24N6O/c26-17-3-1-11-25(17)12-2-7-22-19-15-6-10-21-13-16(15)23-18(24-19)14-4-8-20-9-5-14/h4-5,8-9,21H,1-3,6-7,10-13H2,(H,22,23,24)
• InChIKey: VUWUNTLUMURVRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[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-{[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• 别名: 1-{3-[(2-pyridin-4-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): -1.9266013
• LogD (pH = 7.4): -0.16852048
• Log P: 0.6303561
• 摩尔折射率: 112.5702 cm^3
• 极化性: 38.66424 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: -0.66
• LOG S: -2.52
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6