N,6-dimethyl-N-[3-(pyrrolidin-1-yl)butyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 849381
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(CCC(N1CCCC1)C)C
• Canonical SMILES: CC(N1CCCC1)CCN(c1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C22H30N4O/c1-16(26-11-6-7-12-26)10-13-25(3)22-19-14-18-8-4-5-9-21(18)27-15-20(19)23-17(2)24-22/h4-5,8-9,16H,6-7,10-15H2,1-3H3
• InChIKey: XUXJRMKYKWXCDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[3-(pyrrolidin-1-yl)butyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: N,6-dimethyl-N-[3-(pyrrolidin-1-yl)butyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: N,2-dimethyl-N-(3-pyrrolidin-1-ylbutyl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4791202
• LogD (pH = 7.4): 1.8616252
• Log P: 4.0408006
• 摩尔折射率: 111.1659 cm^3
• 极化性: 41.95809 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -5.18
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5