N-methyl-2-(pyridin-2-yl)-N-(1,3-thiazol-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 627384
• Molecular Formular: C18H20N6S
• Molecular Mass: 352.4566
• Monoisotopic Mass: 352.14701567
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)N(Cc1nccs1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1ccccn1)Cc1nccs1
• InChI: InChI=1S/C18H20N6S/c1-24(12-16-21-10-11-25-16)18-13-5-8-19-9-6-14(13)22-17(23-18)15-4-2-3-7-20-15/h2-4,7,10-11,19H,5-6,8-9,12H2,1H3
• InChIKey: IZJHOCDYSUHJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(pyridin-2-yl)-N-(1,3-thiazol-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-methyl-2-(pyridin-2-yl)-N-(1,3-thiazol-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-methyl-2-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5169562
• LogD (pH = 7.4): 0.67761236
• Log P: 2.7623932
• Molar Refractivity: 110.2294 cm^3
• Polarizability: 38.117664 Å^3
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.52
• LOG S: -2.06
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 4