7-(ethanesulfonyl)-4-(1,4-oxazepan-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 847620
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(N1CCc2c(nc(nc2CC1)N)N1CCCOCC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(CC1)c(nc(n2)N)N1CCOCCC1
• InChI: InChI=1S/C15H25N5O3S/c1-2-24(21,22)20-7-4-12-13(5-8-20)17-15(16)18-14(12)19-6-3-10-23-11-9-19/h2-11H2,1H3,(H2,16,17,18)
• InChIKey: LCUFOSMAOQZHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(ethanesulfonyl)-4-(1,4-oxazepan-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 7-(ethanesulfonyl)-4-(1,4-oxazepan-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 7-(ethylsulfonyl)-4-(1,4-oxazepan-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 16.695091
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0642697
• LogD (pH = 7.4): -0.083068594
• Log P: -0.025743578
• 摩尔折射率: 94.8248 cm^3
• 极化性: 35.694332 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.28
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 2