N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-methoxy-N-methylpyrimidin-4-amine

• ChemBase编号: 620583
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(c2c(n[nH]1)CCC2)CN(c1cc(ncn1)OC)C
• Canonical SMILES: COc1ncnc(c1)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C13H17N5O/c1-18(12-6-13(19-2)15-8-14-12)7-11-9-4-3-5-10(9)16-17-11/h6,8H,3-5,7H2,1-2H3,(H,16,17)
• InChIKey: XKSZBYVSRJTNRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.662836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9516703
• LogD (pH = 7.4): 2.0183628
• Log P: 2.0192828
• 摩尔折射率: 74.876 cm^3
• 极化性: 26.934841 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.77
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4