6-{[2-(pyridin-4-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 858385
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCc1ccncc1
• Canonical SMILES: O=c1[nH]c(NCCc2ccncc2)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H18N4O2/c24-18-15-11-14-3-1-2-4-17(14)25-12-16(15)22-19(23-18)21-10-7-13-5-8-20-9-6-13/h1-6,8-9H,7,10-12H2,(H2,21,22,23,24)
• InChIKey: RRLMHHPOKKVIIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(pyridin-4-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC传统名: 6-{[2-(pyridin-4-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• 别名: 2-[(2-pyridin-4-ylethyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.020972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4522505
• LogD (pH = 7.4): 1.7621644
• Log P: 1.7776002
• 摩尔折射率: 94.7516 cm^3
• 极化性: 35.72605 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.12
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4