N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 435191
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H23N5O2/c1-13-22-16-12-27-19-7-5-4-6-14(19)10-15(16)20(23-13)24-17(11-26-3)18-8-9-21-25(18)2/h4-9,17H,10-12H2,1-3H3,(H,22,23,24)
• InChIKey: YMXAKDLKQBSGTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.878474
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3579752
• LogD (pH = 7.4): 2.4204993
• Log P: 2.421358
• 摩尔折射率: 116.194 cm^3
• 极化性: 38.964703 Å^3
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.42
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 5