1-[2-(cyclopropylmethyl)-4-[(1-methylpiperidin-4-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase ID: 402074
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: c1(c2c(nc(n1)CC1CC1)CCN(C(=O)C)CC2)NC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Nc1nc(CC2CC2)nc2c1CCN(CC2)C(=O)C
• InChI: InChI=1S/C20H31N5O/c1-14(26)25-11-7-17-18(8-12-25)22-19(13-15-3-4-15)23-20(17)21-16-5-9-24(2)10-6-16/h15-16H,3-13H2,1-2H3,(H,21,22,23)
• InChIKey: BGLLKTSOLZIULT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclopropylmethyl)-4-[(1-methylpiperidin-4-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(cyclopropylmethyl)-4-[(1-methylpiperidin-4-yl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• Synonyms: 7-acetyl-2-(cyclopropylmethyl)-N-(1-methylpiperidin-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.359257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.889629
• LogD (pH = 7.4): 0.09887924
• Log P: 1.3054153
• Molar Refractivity: 105.5801 cm^3
• Polarizability: 39.60764 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.52
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4