N4-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 411986
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1c(c2c(nc1N(C)C)CCNCC2)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1nc(nc2c1CCNCC2)N(C)C
• InChI: InChI=1S/C17H27N7O/c1-23(2)17-21-13-6-9-18-8-5-12(13)16(22-17)20-14(11-25-4)15-7-10-19-24(15)3/h7,10,14,18H,5-6,8-9,11H2,1-4H3,(H,20,21,22)
• InChIKey: HCZUEWBYOPTKMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-N~2~,N~2~-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.38639
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.5613704
• LogD (pH = 7.4): -1.2593836
• Log P: 0.9056488
• 摩尔折射率: 112.4462 cm^3
• 极化性: 36.89502 Å^3
• 极化表面积: 80.13 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: 0.73
• LOG S: -1.33
• 极化表面积: 80.13 Å^2
• 可自由旋转的化学键: 6