2-(ethoxymethyl)-N,7-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 327517
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(c2c(nc(n1)COCC)CCN(CC2)C)N(Cc1nc(on1)C)C
• Canonical SMILES: CCOCc1nc(N(Cc2noc(n2)C)C)c2c(n1)CCN(CC2)C
• InChI: InChI=1S/C17H26N6O2/c1-5-24-11-16-19-14-7-9-22(3)8-6-13(14)17(20-16)23(4)10-15-18-12(2)25-21-15/h5-11H2,1-4H3
• InChIKey: MBEDECYQTGFMPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N,7-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N,7-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N,7-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-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: 0
• LogD (pH = 5.5): -0.4505933
• LogD (pH = 7.4): 1.327327
• Log P: 2.0470853
• 摩尔折射率: 98.5004 cm^3
• 极化性: 35.924335 Å^3
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.51
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 6