6-{methyl[2-(1-methyl-1H-pyrazol-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: 443504
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)C
• InChI: InChI=1S/C19H21N5O2/c1-23(8-7-13-10-20-24(2)11-13)19-21-16-12-26-17-6-4-3-5-14(17)9-15(16)18(25)22-19/h3-6,10-11H,7-9,12H2,1-2H3,(H,21,22,25)
• InChIKey: ORRGCYCMNGNNKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{methyl[2-(1-methyl-1H-pyrazol-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-{methyl[2-(1-methylpyrazol-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-{methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.9837055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6403046
• LogD (pH = 7.4): 1.6745107
• Log P: 1.6851087
• 摩尔折射率: 111.1066 cm^3
• 极化性: 37.045967 Å^3
• 极化表面积: 71.75 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: 1
• Log P: 1.75
• LOG S: -3.26
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4