2-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase编号: 822398
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2CC(n3cncc3)CC2)ncc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)N1CCC(C1)n1ccnc1)C)C
• InChI: InChI=1S/C17H21N7/c1-12-16(13(2)22(3)21-12)15-4-6-19-17(20-15)23-8-5-14(10-23)24-9-7-18-11-24/h4,6-7,9,11,14H,5,8,10H2,1-3H3
• InChIKey: ZYSHGJFOWXVJGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC传统名: 2-[3-(imidazol-1-yl)pyrrolidin-1-yl]-4-(trimethylpyrazol-4-yl)pyrimidine
• 别名: 2-[3-(1H-imidazol-1-yl)-1-pyrrolidinyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9527632
• LogD (pH = 7.4): 1.419935
• Log P: 1.4835614
• 摩尔折射率: 105.0128 cm^3
• 极化性: 35.691242 Å^3
• 极化表面积: 64.66 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: 4
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.08
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 3