N4-benzyl-7-(pyrazin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 690266
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n1c(c2c(nc1N)CCN(c1nccnc1)CC2)NCc1ccccc1
• Canonical SMILES: Nc1nc(NCc2ccccc2)c2c(n1)CCN(CC2)c1nccnc1
• InChI: InChI=1S/C19H21N7/c20-19-24-16-7-11-26(17-13-21-8-9-22-17)10-6-15(16)18(25-19)23-12-14-4-2-1-3-5-14/h1-5,8-9,13H,6-7,10-12H2,(H3,20,23,24,25)
• InChIKey: JARGLAULBAGMKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-benzyl-7-(pyrazin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-benzyl-7-(pyrazin-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-benzyl-7-pyrazin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.588549
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.4201238
• LogD (pH = 7.4): 1.7473414
• Log P: 2.041307
• 摩尔折射率: 105.0163 cm^3
• 极化性: 37.668827 Å^3
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.07
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 4