2-(2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 709276
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: n1c2c(c(nc1CNc1nc(c3cc(C(=O)O)ccn3)ccn1)C)CCCC2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H20N6O2/c1-12-14-4-2-3-5-15(14)25-18(24-12)11-23-20-22-9-7-16(26-20)17-10-13(19(27)28)6-8-21-17/h6-10H,2-5,11H2,1H3,(H,27,28)(H,22,23,26)
• InChIKey: HJOTZQHYZKCYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6641252
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.80967444
• LogD (pH = 7.4): -0.6679205
• Log P: 2.3897161
• Molar Refractivity: 104.7911 cm^3
• Polarizability: 39.959415 Å^3
• Polar Surface Area: 113.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.65
• LOG S: -4.21
• Polar Surface Area: 113.78 Å^2
• Rotatable Bonds: 5