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

• ChemBase编号: 557644
• 分子式: C14H21N7
• 平均质量: 287.36344
• 单一同位素质量: 287.18584371
• SMILES: n12c(nnc1CCN(c1nc(ncc1C)N)CC2)C(C)C
• Canonical SMILES: Nc1ncc(c(n1)N1CCc2n(CC1)c(nn2)C(C)C)C
• InChI: InChI=1S/C14H21N7/c1-9(2)12-19-18-11-4-5-20(6-7-21(11)12)13-10(3)8-16-14(15)17-13/h8-9H,4-7H2,1-3H3,(H2,15,16,17)
• InChIKey: LRSJJSBKWUYCNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidin-2-amine
• IUPAC传统名: 4-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-5-methylpyrimidin-2-amine
• 别名: 4-(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-5-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.622065
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.25537091
• LogD (pH = 7.4): 1.3276069
• Log P: 1.4899869
• 摩尔折射率: 85.5318 cm^3
• 极化性: 30.055822 Å^3
• 极化表面积: 85.75 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: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.95
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 2