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

• ChemBase ID: 325721
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)NC(c1cnccc1)CO
• Canonical SMILES: COCCNc1nc2CCNCCc2c(n1)NC(c1cccnc1)CO
• InChI: InChI=1S/C18H26N6O2/c1-26-10-9-21-18-23-15-5-8-19-7-4-14(15)17(24-18)22-16(12-25)13-3-2-6-20-11-13/h2-3,6,11,16,19,25H,4-5,7-10,12H2,1H3,(H2,21,22,23,24)
• InChIKey: WERWHGNAOXBATA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-2-(pyridin-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-({2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-2-(pyridin-3-yl)ethanol
• Synonyms: 2-({2-[(2-methoxyethyl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}amino)-2-pyridin-3-ylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.839531
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -3.575244
• LogD (pH = 7.4): -2.1542263
• Log P: 0.014747465
• Molar Refractivity: 103.5659 cm^3
• Polarizability: 38.04763 Å^3
• Polar Surface Area: 104.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -1.57
• LOG S: 0.45
• Polar Surface Area: 104.22 Å^2
• Rotatable Bonds: 8