N-cyclopentyl-2-methyl-7-(oxane-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 580749
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C1OCCCC1)CC2)NC1CCCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2NC1CCCC1)C)C1CCCCO1
• InChI: InChI=1S/C20H30N4O2/c1-14-21-17-10-12-24(20(25)18-8-4-5-13-26-18)11-9-16(17)19(22-14)23-15-6-2-3-7-15/h15,18H,2-13H2,1H3,(H,21,22,23)
• InChIKey: YOOHCLXVLKMWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-methyl-7-(oxane-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-cyclopentyl-2-methyl-7-(oxane-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-cyclopentyl-2-methyl-7-(tetrahydro-2H-pyran-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.579027
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9811407
• LogD (pH = 7.4): 2.3730118
• Log P: 2.3812633
• Molar Refractivity: 102.9086 cm^3
• Polarizability: 38.782993 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -3.92
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3