1-[2-({2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]piperidin-3-ol

• ChemBase ID: 716241
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: n1c(nc2c(c1NCCN1CC(O)CCC1)CCNCC2)C1CC1
• Canonical SMILES: OC1CCCN(C1)CCNc1nc(nc2c1CCNCC2)C1CC1
• InChI: InChI=1S/C18H29N5O/c24-14-2-1-10-23(12-14)11-9-20-18-15-5-7-19-8-6-16(15)21-17(22-18)13-3-4-13/h13-14,19,24H,1-12H2,(H,20,21,22)
• InChIKey: DSLGLVAQAZXBIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-({2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]piperidin-3-ol
• Synonyms: 1-{2-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886425
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.7199736
• LogD (pH = 7.4): -1.7605938
• Log P: 1.1034173
• Molar Refractivity: 97.5106 cm^3
• Polarizability: 36.70904 Å^3
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.44
• LOG S: -0.98
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 5