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

• ChemBase ID: 575810
• Molecular Formular: C17H19N7S
• Molecular Mass: 353.44466
• Monoisotopic Mass: 353.14226464
• SMILES: n1c(nc2c(c1NCc1c(nns1)C)CCNCC2)c1cnccc1
• Canonical SMILES: Cc1nnsc1CNc1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C17H19N7S/c1-11-15(25-24-23-11)10-20-17-13-4-7-18-8-5-14(13)21-16(22-17)12-3-2-6-19-9-12/h2-3,6,9,18H,4-5,7-8,10H2,1H3,(H,20,21,22)
• InChIKey: MQXCYRCCWSUOAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.434364
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.6231707
• LogD (pH = 7.4): -0.4327095
• Log P: 1.673468
• Molar Refractivity: 110.5048 cm^3
• Polarizability: 37.18954 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.77
• LOG S: -1.43
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 4