2-({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 380580
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H22N4O2/c1-13-21-16-12-25-17-7-3-2-6-14(17)10-15(16)19(22-13)20-11-18(24)23-8-4-5-9-23/h2-3,6-7H,4-5,8-12H2,1H3,(H,20,21,22)
• InChIKey: QRAIYGDYRSSEHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)-1-(pyrrolidin-1-yl)ethanone
• 别名: 2-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.981547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0480866
• LogD (pH = 7.4): 2.113136
• Log P: 2.114032
• 摩尔折射率: 97.328 cm^3
• 极化性: 36.11672 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.61
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3