4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 409236
• Molecular Formular: C14H15N5S
• Molecular Mass: 285.3674
• Monoisotopic Mass: 285.10481651
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1sccc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1cccs1)C
• InChI: InChI=1S/C14H15N5S/c1-10-12(9-19(2)18-10)13-5-6-15-14(17-13)16-8-11-4-3-7-20-11/h3-7,9H,8H2,1-2H3,(H,15,16,17)
• InChIKey: JYJYKAFDAAFJAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(1,3-dimethylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
• Synonyms: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2-thienylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4287202
• LogD (pH = 7.4): 2.4309316
• Log P: 2.43096
• Molar Refractivity: 92.6237 cm^3
• Polarizability: 31.047995 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.17
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4