N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 861843
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCCc1c(onc1C)C
• Canonical SMILES: CCOCc1nc(NCCc2c(C)noc2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H27N5O2/c1-4-24-11-17-21-16-7-9-19-8-5-15(16)18(22-17)20-10-6-14-12(2)23-25-13(14)3/h19H,4-11H2,1-3H3,(H,20,21,22)
• InChIKey: PQMJJYBSCYKCAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6937426
• LogD (pH = 7.4): -0.49446654
• Log P: 1.5843285
• 摩尔折射率: 100.3416 cm^3
• 极化性: 36.622715 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.13
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 7