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

• ChemBase编号: 532247
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCc1cn(nc1)C
• Canonical SMILES: CCOCc1nc(NCc2cnn(c2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H24N6O/c1-3-23-11-15-20-14-5-7-17-6-4-13(14)16(21-15)18-8-12-9-19-22(2)10-12/h9-10,17H,3-8,11H2,1-2H3,(H,18,20,21)
• InChIKey: MKWIVUSJXJNFRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-[(1-methyl-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-methylpyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N-[(1-methyl-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: 18.915148
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4455113
• LogD (pH = 7.4): -1.2453718
• Log P: 0.83229584
• 摩尔折射率: 103.3068 cm^3
• 极化性: 33.90661 Å^3
• 极化表面积: 76.89 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: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.04
• 极化表面积: 76.89 Å^2
• 可自由旋转的化学键: 6