N,6-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 454550
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(CCc1c(ncs1)C)C
• Canonical SMILES: Cc1nc(N(CCc2scnc2C)C)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C20H22N4OS/c1-13-19(26-12-21-13)8-9-24(3)20-16-10-15-6-4-5-7-18(15)25-11-17(16)22-14(2)23-20/h4-7,12H,8-11H2,1-3H3
• InChIKey: HSXSKAQOXXETNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0444274
• LogD (pH = 7.4): 4.1091986
• Log P: 4.110087
• 摩尔折射率: 105.3836 cm^3
• 极化性: 39.15378 Å^3
• 极化表面积: 51.14 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -5.8
• 极化表面积: 51.14 Å^2