(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(methylamino)pyrimidin-2-yl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 530454
• Molecular Formular: C16H26N6O
• Molecular Mass: 318.41724
• Monoisotopic Mass: 318.21680948
• SMILES: c1(nc(ccn1)NC)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccc(n1)NC
• InChI: InChI=1S/C16H26N6O/c1-17-8-10-22-13-6-9-21(11-12(13)3-4-15(22)23)16-19-7-5-14(18-2)20-16/h5,7,12-13,17H,3-4,6,8-11H2,1-2H3,(H,18,19,20)/t12-,13+/m0/s1
• InChIKey: GBDPJRRHZHBJHF-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(methylamino)pyrimidin-2-yl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(methylamino)pyrimidin-2-yl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[4-(methylamino)pyrimidin-2-yl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.343712
• LogD (pH = 7.4): -2.2232733
• Log P: 0.06466288
• Molar Refractivity: 92.691 cm^3
• Polarizability: 34.2019 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -2.97
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 5