6-methyl-4-[3-(pyrimidin-4-yl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 426180
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(c2ncncc2)CCC1
• Canonical SMILES: Cc1nc2COc3c(Cc2c(n1)N1CCCC(C1)c1ccncn1)cccc3
• InChI: InChI=1S/C22H23N5O/c1-15-25-20-13-28-21-7-3-2-5-16(21)11-18(20)22(26-15)27-10-4-6-17(12-27)19-8-9-23-14-24-19/h2-3,5,7-9,14,17H,4,6,10-13H2,1H3
• InChIKey: RHPUOBXRZYTCRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[3-(pyrimidin-4-yl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC传统名: 6-methyl-4-[3-(pyrimidin-4-yl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 2-methyl-4-(3-pyrimidin-4-ylpiperidin-1-yl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6721504
• LogD (pH = 7.4): 3.7314837
• Log P: 3.7322953
• 摩尔折射率: 109.2196 cm^3
• 极化性: 40.784863 Å^3
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.83
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 2