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

• ChemBase编号: 842045
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCCCc1cn(nc1)C
• Canonical SMILES: CCOCc1nc(NCCCc2cnn(c2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H28N6O/c1-3-25-13-17-22-16-7-10-19-9-6-15(16)18(23-17)20-8-4-5-14-11-21-24(2)12-14/h11-12,19H,3-10,13H2,1-2H3,(H,20,22,23)
• InChIKey: BFKMLIUHANYOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N-[3-(1-methylpyrazol-4-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-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): -1.7513037
• LogD (pH = 7.4): -0.5520355
• Log P: 1.5268346
• 摩尔折射率: 112.6628 cm^3
• 极化性: 37.51058 Å^3
• 极化表面积: 76.89 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: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -1.81
• 极化表面积: 76.89 Å^2
• 可自由旋转的化学键: 8