N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 389051
• 分子式: C15H18F3N5
• 平均质量: 325.3321296
• 单一同位素质量: 325.15143026
• SMILES: c1(n[nH]c2c1CCC2)CN(c1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: CN(c1nccc(n1)CCC(F)(F)F)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C15H18F3N5/c1-23(9-13-11-3-2-4-12(11)21-22-13)14-19-8-6-10(20-14)5-7-15(16,17)18/h6,8H,2-5,7,9H2,1H3,(H,21,22)
• InChIKey: KWRJLCLNYSISMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.415915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1754258
• LogD (pH = 7.4): 3.1849864
• Log P: 3.1851099
• 摩尔折射率: 82.3901 cm^3
• 极化性: 29.176785 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.22
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5