4,6-dimethyl-1-[2-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]-1,2-dihydropyrimidin-2-one

• ChemBase ID: 440577
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1c2c(ncn1)CCNCC2
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H22N6O/c1-11-9-12(2)22(16(23)21-11)8-7-18-15-13-3-5-17-6-4-14(13)19-10-20-15/h9-10,17H,3-8H2,1-2H3,(H,18,19,20)
• InChIKey: JTPFYCVYBODPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-1-[2-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4,6-dimethyl-1-(2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ylamino}ethyl)pyrimidin-2-one
• Synonyms: 4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.830141
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2867284
• LogD (pH = 7.4): -2.1859496
• Log P: -0.10241443
• Molar Refractivity: 92.2665 cm^3
• Polarizability: 33.392105 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.5
• LOG S: -2.38
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4