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

• ChemBase编号: 737756
• 分子式: C17H25N7S
• 平均质量: 359.4923
• 单一同位素质量: 359.18921484
• SMILES: c1(nc(nc2c1CCN(Cc1cn(nc1)C)CC2)N)NC1CCSC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NC1CSCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C17H25N7S/c1-23-9-12(8-19-23)10-24-5-2-14-15(3-6-24)21-17(18)22-16(14)20-13-4-7-25-11-13/h8-9,13H,2-7,10-11H2,1H3,(H3,18,20,21,22)
• InChIKey: SXMOKHQAJXMCGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.59318
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3762765
• LogD (pH = 7.4): 0.14387321
• Log P: 1.0557272
• 摩尔折射率: 117.1632 cm^3
• 极化性: 38.529514 Å^3
• 极化表面积: 84.89 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: 0.95
• LOG S: -1.62
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 4