2-(ethoxymethyl)-N-[2-(propane-2-sulfonyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 717039
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: S(=O)(=O)(CCNc1nc(nc2c1CCNCC2)COCC)C(C)C
• Canonical SMILES: CCOCc1nc(NCCS(=O)(=O)C(C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H28N4O3S/c1-4-23-11-15-19-14-6-8-17-7-5-13(14)16(20-15)18-9-10-24(21,22)12(2)3/h12,17H,4-11H2,1-3H3,(H,18,19,20)
• InChIKey: GKPSCRUQUJOTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-[2-(propane-2-sulfonyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N-[2-(propane-2-sulfonyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N-[2-(isopropylsulfonyl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7053552
• LogD (pH = 7.4): -1.3534361
• Log P: 0.52378726
• 摩尔折射率: 96.8596 cm^3
• 极化性: 37.31064 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.13
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 8