4,6-dimethoxy-2-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine

• ChemBase编号: 667051
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(nc(cc(n1)OC)OC)N1CCc2n(c(nn2)Cc2cnccc2)CC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C18H21N7O2/c1-26-16-11-17(27-2)21-18(20-16)24-7-5-14-22-23-15(25(14)9-8-24)10-13-4-3-6-19-12-13/h3-4,6,11-12H,5,7-10H2,1-2H3
• InChIKey: QPFOCQIKECSQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethoxy-2-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine
• IUPAC传统名: 4,6-dimethoxy-2-[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine
• 别名: 7-(4,6-dimethoxy-2-pyrimidinyl)-3-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.2739612
• LogD (pH = 7.4): 1.4549046
• Log P: 1.4577518
• 摩尔折射率: 102.3937 cm^3
• 极化性: 37.23487 Å^3
• 极化表面积: 91.08 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: 7
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.36
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 5