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

• ChemBase编号: 351816
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n12c(nnc1CCN(c1cc(ncn1)COC)CC2)C(C)C
• Canonical SMILES: COCc1ncnc(c1)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C15H22N6O/c1-11(2)15-19-18-13-4-5-20(6-7-21(13)15)14-8-12(9-22-3)16-10-17-14/h8,10-11H,4-7,9H2,1-3H3
• InChIKey: BYZMTQPWJLDWBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-6-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine
• IUPAC传统名: 4-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-6-(methoxymethyl)pyrimidine
• 别名: 3-isopropyl-7-[6-(methoxymethyl)pyrimidin-4-yl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0699503
• LogD (pH = 7.4): 1.0837755
• Log P: 1.0839541
• 摩尔折射率: 86.8891 cm^3
• 极化性: 31.526018 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.46
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4