2-(cyclopropylmethyl)-N-[2-(dimethylamino)ethyl]-N,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 566234
• Molecular Formular: C18H31N5
• Molecular Mass: 317.47224
• Monoisotopic Mass: 317.25794602
• SMILES: c1(c2c(nc(n1)CC1CC1)CCN(CC2)C)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(c1nc(CC2CC2)nc2c1CCN(CC2)C)C)C
• InChI: InChI=1S/C18H31N5/c1-21(2)11-12-23(4)18-15-7-9-22(3)10-8-16(15)19-17(20-18)13-14-5-6-14/h14H,5-13H2,1-4H3
• InChIKey: HGZVVRVZMQFNNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethyl)-N-[2-(dimethylamino)ethyl]-N,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-(cyclopropylmethyl)-N-[2-(dimethylamino)ethyl]-N,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[2-(cyclopropylmethyl)-7-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N,N',N'-trimethylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.091895
• LogD (pH = 7.4): 0.4537106
• Log P: 2.604834
• Molar Refractivity: 98.1117 cm^3
• Polarizability: 36.821415 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.54
• LOG S: -1.82
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6