7-(cyclopentylmethyl)-N4-(1,3-thiazol-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 675744
• Molecular Formular: C18H26N6S
• Molecular Mass: 358.50424
• Monoisotopic Mass: 358.19396586
• SMILES: n1c(c2c(nc1N)CCN(CC2)CC1CCCC1)NCc1nccs1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NCc1nccs1)CC1CCCC1
• InChI: InChI=1S/C18H26N6S/c19-18-22-15-6-9-24(12-13-3-1-2-4-13)8-5-14(15)17(23-18)21-11-16-20-7-10-25-16/h7,10,13H,1-6,8-9,11-12H2,(H3,19,21,22,23)
• InChIKey: SPTJBYSDDWEIMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(cyclopentylmethyl)-N4-(1,3-thiazol-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: 7-(cyclopentylmethyl)-N4-(1,3-thiazol-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: 7-(cyclopentylmethyl)-N~4~-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.401585
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3111072
• LogD (pH = 7.4): 0.40990132
• Log P: 2.392748
• Molar Refractivity: 104.1975 cm^3
• Polarizability: 38.36093 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.71
• LOG S: -3.97
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 5