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

• ChemBase编号: 771126
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(nc(nc2c1CCNCC2)N)N(Cc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: Nc1nc(N(Cc2[nH]nc(c2)c2ccccc2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H23N7/c1-26(12-14-11-17(25-24-14)13-5-3-2-4-6-13)18-15-7-9-21-10-8-16(15)22-19(20)23-18/h2-6,11,21H,7-10,12H2,1H3,(H,24,25)(H2,20,22,23)
• InChIKey: UHJWXZGVWJIQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-methyl-N4-[(5-phenyl-2H-pyrazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-methyl-N~4~-[(3-phenyl-1H-pyrazol-5-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: 14.1156225
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.115085
• LogD (pH = 7.4): 0.32965502
• Log P: 2.500553
• 摩尔折射率: 105.7873 cm^3
• 极化性: 39.860867 Å^3
• 极化表面积: 95.75 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: 3
• Log P: 2.18
• LOG S: -2.6
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 4