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

• ChemBase编号: 620173
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCc1cn(nc1)CCC
• Canonical SMILES: CCOCc1nc(NCc2cnn(c2)CCC)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H28N6O/c1-3-9-24-12-14(11-21-24)10-20-18-15-5-7-19-8-6-16(15)22-17(23-18)13-25-4-2/h11-12,19H,3-10,13H2,1-2H3,(H,20,22,23)
• InChIKey: GOEOSBZEMFGPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N-[(1-propylpyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.915134
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6025124
• LogD (pH = 7.4): -0.4023786
• Log P: 1.6752889
• 摩尔折射率: 112.5794 cm^3
• 极化性: 37.583717 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: 1.33
• LOG S: -1.84
• 极化表面积: 76.89 Å^2
• 可自由旋转的化学键: 8