N4-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 456940
• Molecular Formular: C16H24N6S
• Molecular Mass: 332.46696
• Monoisotopic Mass: 332.1783158
• SMILES: n1c(c2c(nc1N)CCNCC2)NCC(c1sccc1)N(C)C
• Canonical SMILES: CN(C(c1cccs1)CNc1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C16H24N6S/c1-22(2)13(14-4-3-9-23-14)10-19-15-11-5-7-18-8-6-12(11)20-16(17)21-15/h3-4,9,13,18H,5-8,10H2,1-2H3,(H3,17,19,20,21)
• InChIKey: KXGWULQHKQMINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-[2-(dimethylamino)-2-(2-thienyl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.598516
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.965647
• LogD (pH = 7.4): -1.7369915
• Log P: 1.5993192
• Molar Refractivity: 97.8026 cm^3
• Polarizability: 35.960354 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.67
• LOG S: -2.04
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5