4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-6-methoxypyrimidine

• ChemBase编号: 371286
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1(nc(cc1C)C)C1CN(c2cc(ncn2)OC)CC1
• Canonical SMILES: COc1ncnc(c1)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C14H19N5O/c1-10-6-11(2)19(17-10)12-4-5-18(8-12)13-7-14(20-3)16-9-15-13/h6-7,9,12H,4-5,8H2,1-3H3
• InChIKey: CIXWHCNWNAEZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-6-methoxypyrimidine
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-6-methoxypyrimidine
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-6-methoxypyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6272333
• LogD (pH = 7.4): 1.696779
• Log P: 1.6977375
• 摩尔折射率: 89.5413 cm^3
• 极化性: 28.694254 Å^3
• 极化表面积: 56.07 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: 1.65
• LOG S: -2.6
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3