(3S)-N,N-dimethyl-1-[2-methyl-7-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-amine

• ChemBase ID: 844986
• Molecular Formular: C20H28N6
• Molecular Mass: 352.47652
• Monoisotopic Mass: 352.23754493
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)c1ccncc1)N1C[C@H](CC1)N(C)C
• Canonical SMILES: CN([C@H]1CCN(C1)c1nc(C)nc2c1CCN(CC2)c1ccncc1)C
• InChI: InChI=1S/C20H28N6/c1-15-22-19-8-13-25(16-4-9-21-10-5-16)12-7-18(19)20(23-15)26-11-6-17(14-26)24(2)3/h4-5,9-10,17H,6-8,11-14H2,1-3H3/t17-/m0/s1
• InChIKey: VOYWHGDJEGUPRG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N,N-dimethyl-1-[2-methyl-7-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-amine
• IUPAC Traditional name: (3S)-N,N-dimethyl-1-[2-methyl-7-(pyridin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-amine
• Synonyms: (3S)-N,N-dimethyl-1-(2-methyl-7-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 107.0456 cm^3
• Polarizability: 39.597767 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.7112896
• LogD (pH = 7.4): -0.16622344
• Log P: 2.4208658

供应商提供(Chembridge)

• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 1.04
• LOG S: -1.65