1-[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)ethyl]piperidine-3-carboxamide

• ChemBase编号: 592905
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H27N5O2/c1-14-24-18-13-28-19-7-3-2-5-15(19)11-17(18)21(25-14)23-8-10-26-9-4-6-16(12-26)20(22)27/h2-3,5,7,16H,4,6,8-13H2,1H3,(H2,22,27)(H,23,24,25)
• InChIKey: LLZIEDDIFYTEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[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)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[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)ethyl]piperidine-3-carboxamide
• 别名: 1-{2-[(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.718638
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.965209
• LogD (pH = 7.4): 0.85077196
• Log P: 1.9484138
• 摩尔折射率: 110.156 cm^3
• 极化性: 41.32353 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -4.53
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5