N4-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-N6-(propan-2-yl)pyrimidine-4,6-diamine

• ChemBase ID: 838585
• Molecular Formular: C19H29N7
• Molecular Mass: 355.48046
• Monoisotopic Mass: 355.24844396
• SMILES: c1(N2CCN(CCC2)C)c(CNc2ncnc(c2)NC(C)C)cccn1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNc1ncnc(c1)NC(C)C
• InChI: InChI=1S/C19H29N7/c1-15(2)24-18-12-17(22-14-23-18)21-13-16-6-4-7-20-19(16)26-9-5-8-25(3)10-11-26/h4,6-7,12,14-15H,5,8-11,13H2,1-3H3,(H2,21,22,23,24)
• InChIKey: YNDZFMLBTAEDKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-N6-(propan-2-yl)pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-isopropyl-N6-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}pyrimidine-4,6-diamine
• Synonyms: N-isopropyl-N'-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.841162
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.3354802
• LogD (pH = 7.4): 0.81811285
• Log P: 2.073971
• Molar Refractivity: 111.0176 cm^3
• Polarizability: 39.85389 Å^3
• Polar Surface Area: 69.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.36
• LOG S: -3.65
• Polar Surface Area: 69.21 Å^2
• Rotatable Bonds: 6