N-(2-{[2-(cyclopropylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-N-methylmethanesulfonamide

• ChemBase ID: 757813
• Molecular Formular: C16H27N5O2S
• Molecular Mass: 353.48288
• Monoisotopic Mass: 353.18854613
• SMILES: S(=O)(=O)(N(CCNc1nc(nc2c1CCNCC2)CC1CC1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNc1nc(CC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C16H27N5O2S/c1-21(24(2,22)23)10-9-18-16-13-5-7-17-8-6-14(13)19-15(20-16)11-12-3-4-12/h12,17H,3-11H2,1-2H3,(H,18,19,20)
• InChIKey: WZYIDRPXSQTVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[2-(cyclopropylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-N-methylmethanesulfonamide
• IUPAC Traditional name: N-(2-{[2-(cyclopropylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-N-methylmethanesulfonamide
• Synonyms: N-(2-{[2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8479667
• LogD (pH = 7.4): -1.6334628
• Log P: 0.49291897
• Molar Refractivity: 96.4544 cm^3
• Polarizability: 36.951176 Å^3
• Polar Surface Area: 87.22 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 0.92
• LOG S: -1.55
• Polar Surface Area: 87.22 Å^2