N'1-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cyclopropane-1,1-dicarboxamide

• ChemBase ID: 770576
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: C1(CC1)(C(=O)NCc1c(N(CCc2ncccc2)C)nccc1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H23N5O2/c1-24(12-7-15-6-2-3-10-21-15)16-14(5-4-11-22-16)13-23-18(26)19(8-9-19)17(20)25/h2-6,10-11H,7-9,12-13H2,1H3,(H2,20,25)(H,23,26)
• InChIKey: CRCFBHCQDHPJST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)cyclopropane-1,1-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.842394
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.016362792
• LogD (pH = 7.4): 0.9181244
• Log P: 0.9485356
• Molar Refractivity: 98.6329 cm^3
• Polarizability: 37.45829 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.88
• LOG S: -1.03
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 8