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

• ChemBase编号: 713510
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: N1(C(=O)CC(C1)CNc1nc(nc2c1CCNC2)c1ccncc1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C20H24N6O/c27-18-9-13(12-26(18)15-1-2-15)10-23-20-16-5-8-22-11-17(16)24-19(25-20)14-3-6-21-7-4-14/h3-4,6-7,13,15,22H,1-2,5,8-12H2,(H,23,24,25)
• InChIKey: STVSQQPFLHGPHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8522221
• LogD (pH = 7.4): -0.09414229
• Log P: 0.70466954
• 摩尔折射率: 114.9252 cm^3
• 极化性: 39.77767 Å^3
• 极化表面积: 83.04 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: 5
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.46
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5