N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 717142
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(c(nn(c1C)C)C)c1nc(N(CC2Oc3c(OC2)cccc3)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1c(C)nn(c1C)C)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-13-19(14(2)25(4)23-13)16-9-10-21-20(22-16)24(3)11-15-12-26-17-7-5-6-8-18(17)27-15/h5-10,15H,11-12H2,1-4H3
• InChIKey: VSSUGCHZZGRVCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0003502
• LogD (pH = 7.4): 3.0030189
• Log P: 3.003053
• Molar Refractivity: 115.2223 cm^3
• Polarizability: 40.312077 Å^3
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.71
• LOG S: -4.17
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 4