7-(2-aminoethyl)-N-[2-(dimethylamino)butyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 763717
• Molecular Formular: C17H32N6
• Molecular Mass: 320.47618
• Monoisotopic Mass: 320.26884505
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)CCN)NCC(N(C)C)CC
• Canonical SMILES: NCCN1CCc2c(CC1)c(NCC(N(C)C)CC)nc(n2)C
• InChI: InChI=1S/C17H32N6/c1-5-14(22(3)4)12-19-17-15-6-9-23(11-8-18)10-7-16(15)20-13(2)21-17/h14H,5-12,18H2,1-4H3,(H,19,20,21)
• InChIKey: AZKMCGDQNURIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-aminoethyl)-N-[2-(dimethylamino)butyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 7-(2-aminoethyl)-N-[2-(dimethylamino)butyl]-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N~1~-[7-(2-aminoethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N~2~,N~2~-dimethylbutane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.999182
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.121836
• LogD (pH = 7.4): -2.7341623
• Log P: 1.1570513
• Molar Refractivity: 98.7952 cm^3
• Polarizability: 37.236416 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.31
• LOG S: -1.65
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 7