N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 689489
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: n1c(nccc1c1cnccc1)NCC1c2c(CCO1)cccc2
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H18N4O/c1-2-6-16-14(4-1)8-11-24-18(16)13-22-19-21-10-7-17(23-19)15-5-3-9-20-12-15/h1-7,9-10,12,18H,8,11,13H2,(H,21,22,23)
• InChIKey: KNUVQWNUPFCSPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(3-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.395195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7673314
• LogD (pH = 7.4): 2.7935126
• Log P: 2.7938561
• Molar Refractivity: 94.1053 cm^3
• Polarizability: 36.594505 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -3.91
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 4