6-[(pyrimidin-4-ylmethyl)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: 598574
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCc1ncncc1
• Canonical SMILES: O=c1[nH]c(NCc2ccncn2)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H15N5O2/c23-16-13-7-11-3-1-2-4-15(11)24-9-14(13)21-17(22-16)19-8-12-5-6-18-10-20-12/h1-6,10H,7-9H2,(H2,19,21,22,23)
• InChIKey: CZIYSXHPRVWXEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(pyrimidin-4-ylmethyl)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-[(pyrimidin-4-ylmethyl)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-[(pyrimidin-4-ylmethyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.009616
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.855007
• LogD (pH = 7.4): 0.8551047
• Log P: 0.8645729
• 摩尔折射率: 88.2956 cm^3
• 极化性: 33.086525 Å^3
• 极化表面积: 88.5 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: 2
• Log P: 0.61
• LOG S: -2.06
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 3