N,N-dimethyl-1-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]pyrrolidin-3-amine

• ChemBase编号: 863720
• 分子式: C14H21N7
• 平均质量: 287.36344
• 单一同位素质量: 287.18584371
• SMILES: c1(c2nc(N3CC(CC3)N(C)C)ncc2C)ncnn1C
• Canonical SMILES: CN(C1CCN(C1)c1ncc(c(n1)c1ncnn1C)C)C
• InChI: InChI=1S/C14H21N7/c1-10-7-15-14(21-6-5-11(8-21)19(2)3)18-12(10)13-16-9-17-20(13)4/h7,9,11H,5-6,8H2,1-4H3
• InChIKey: JGMYUXBLOAXJID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-[5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7213471
• LogD (pH = 7.4): -0.11813684
• Log P: 1.4687941
• 摩尔折射率: 105.5309 cm^3
• 极化性: 31.259077 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.07
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3