1-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-amine

• ChemBase编号: 624867
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)N1CC(CC1)N
• Canonical SMILES: NC1CCN(C1)c1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C16H20N6/c17-12-4-7-22(10-12)16-13-3-6-19-9-14(13)20-15(21-16)11-2-1-5-18-8-11/h1-2,5,8,12,19H,3-4,6-7,9-10,17H2
• InChIKey: JEULWIVPWHTJOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.8629766
• LogD (pH = 7.4): -2.2826989
• Log P: 0.8693484
• 摩尔折射率: 97.2704 cm^3
• 极化性: 33.463356 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.87
• LOG S: 0.39
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2