7-(ethanesulfonyl)-N4-(1,2-oxazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 354652
• 分子式: C14H20N6O3S
• 平均质量: 352.412
• 单一同位素质量: 352.13175953
• SMILES: S(=O)(=O)(N1CCc2c(nc(nc2CC1)N)NCc1nocc1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(CC1)c(NCc1ccon1)nc(n2)N
• InChI: InChI=1S/C14H20N6O3S/c1-2-24(21,22)20-6-3-11-12(4-7-20)17-14(15)18-13(11)16-9-10-5-8-23-19-10/h5,8H,2-4,6-7,9H2,1H3,(H3,15,16,17,18)
• InChIKey: RTCPJYVUSVPQNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(ethanesulfonyl)-N4-(1,2-oxazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: 7-(ethanesulfonyl)-N4-(1,2-oxazol-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: 7-(ethylsulfonyl)-N~4~-(isoxazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.642475
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4382272
• LogD (pH = 7.4): -0.4006901
• Log P: -0.3319782
• 摩尔折射率: 92.1825 cm^3
• 极化性: 33.99024 Å^3
• 极化表面积: 127.24 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: 6
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.27
• 极化表面积: 127.24 Å^2
• 可自由旋转的化学键: 4