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

• ChemBase编号: 775133
• 分子式: C17H21N7S
• 平均质量: 355.46054
• 单一同位素质量: 355.15791471
• SMILES: c1(nc(nc2c1CCNCC2)N)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: Nc1nc(N(Cc2[nH]nc(c2)c2cccs2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H21N7S/c1-24(10-11-9-14(23-22-11)15-3-2-8-25-15)16-12-4-6-19-7-5-13(12)20-17(18)21-16/h2-3,8-9,19H,4-7,10H2,1H3,(H,22,23)(H2,18,20,21)
• InChIKey: LYHJAHGIHQZVRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-{[3-(thiophen-2-yl)-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-(thiophen-2-yl)-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-(2-thienyl)-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: 12.686982
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3378345
• LogD (pH = 7.4): 0.10680774
• Log P: 2.277701
• 摩尔折射率: 102.6772 cm^3
• 极化性: 38.517902 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: 2.01
• LOG S: -2.5
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 4