N4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 459701
• 分子式: C14H21N7
• 平均质量: 287.36344
• 单一同位素质量: 287.18584371
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1c([nH]nc1C)C
• Canonical SMILES: Nc1nc(NCc2c(C)n[nH]c2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C14H21N7/c1-8-11(9(2)21-20-8)7-17-13-10-3-5-16-6-4-12(10)18-14(15)19-13/h16H,3-7H2,1-2H3,(H,20,21)(H3,15,17,18,19)
• InChIKey: DAUXITLCHDSUGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.044422
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.4388468
• LogD (pH = 7.4): -1.9349115
• Log P: 0.24314174
• 摩尔折射率: 86.652 cm^3
• 极化性: 30.596212 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.8
• LOG S: -0.97
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 3