2-{[7-(2-methyl-5-propylpyrimidin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propan-1-ol

• ChemBase编号: 413552
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nc(ncc1CCC)C)N1CCc2c(ncnc2CC1)NC(CO)C
• Canonical SMILES: CCCc1cnc(nc1N1CCc2c(CC1)ncnc2NC(CO)C)C
• InChI: InChI=1S/C19H28N6O/c1-4-5-15-10-20-14(3)24-19(15)25-8-6-16-17(7-9-25)21-12-22-18(16)23-13(2)11-26/h10,12-13,26H,4-9,11H2,1-3H3,(H,21,22,23)
• InChIKey: VTOAFCVLSJSUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[7-(2-methyl-5-propylpyrimidin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propan-1-ol
• IUPAC传统名: 2-{[7-(2-methyl-5-propylpyrimidin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propan-1-ol
• 别名: 2-{[7-(2-methyl-5-propylpyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.114499
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8140755
• LogD (pH = 7.4): 2.695477
• Log P: 2.7192163
• 摩尔折射率: 106.3141 cm^3
• 极化性: 38.460476 Å^3
• 极化表面积: 87.06 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: 2.21
• LOG S: -3.69
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 6