6-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 682820
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c12n(ncc1CNc1c3c(nc(n1)C)COc1c(C3)cccc1)cccn2
• Canonical SMILES: Cc1nc(NCc2cnn3c2nccc3)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C20H18N6O/c1-13-24-17-12-27-18-6-3-2-5-14(18)9-16(17)19(25-13)22-10-15-11-23-26-8-4-7-21-20(15)26/h2-8,11H,9-10,12H2,1H3,(H,22,24,25)
• InChIKey: WTMPLAPMMVYFRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-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: 6-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: 2-methyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.642021
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9614139
• LogD (pH = 7.4): 3.0319185
• Log P: 3.032896
• 摩尔折射率: 114.415 cm^3
• 极化性: 38.074635 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.73
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 3