7-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 416723
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: n12c(nnc1CCN(c1c3c(nc(n1)C)nccc3)CC2)C(C)C
• Canonical SMILES: Cc1nc2ncccc2c(n1)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C17H21N7/c1-11(2)16-22-21-14-6-8-23(9-10-24(14)16)17-13-5-4-7-18-15(13)19-12(3)20-17/h4-5,7,11H,6,8-10H2,1-3H3
• InChIKey: DFDNUTLPUXOXBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-isopropyl-7-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-isopropyl-7-(2-methylpyrido[2,3-d]pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2244685
• LogD (pH = 7.4): 2.2263036
• Log P: 2.2263272
• 摩尔折射率: 95.9627 cm^3
• 极化性: 34.841724 Å^3
• 极化表面积: 72.62 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: 0
• Log P: -0.61
• LOG S: -4.26
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 2