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

• ChemBase ID: 822450
• Molecular Formular: C17H19N7S
• Molecular Mass: 353.44466
• Monoisotopic Mass: 353.14226464
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)NCc1c(nns1)C
• Canonical SMILES: Cc1nnsc1CNc1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C17H19N7S/c1-11-15(25-24-23-11)10-20-16-12-5-8-18-9-6-13(12)21-17(22-16)14-4-2-3-7-19-14/h2-4,7,18H,5-6,8-10H2,1H3,(H,20,21,22)
• InChIKey: ICBQLMHDDVRPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.244537
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2196615
• LogD (pH = 7.4): -0.029137826
• Log P: 2.060581
• Molar Refractivity: 110.1328 cm^3
• Polarizability: 37.196007 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: 0.76
• LOG S: -1.42
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 4