2-{4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}pyridine

• ChemBase ID: 839191
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)N1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: C1CN2CCC[C@H]2CN(C1)c1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C20H26N6/c1-2-8-22-17(6-1)19-23-18-13-21-9-7-16(18)20(24-19)26-12-4-11-25-10-3-5-15(25)14-26/h1-2,6,8,15,21H,3-5,7,9-14H2/t15-/m0/s1
• InChIKey: KHUDEABWGJAACB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}pyridine
• IUPAC Traditional name: 2-{4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}pyridine
• Synonyms: (9aS)-2-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.629182
• LogD (pH = 7.4): -0.8520315
• Log P: 2.4313917
• Molar Refractivity: 114.5087 cm^3
• Polarizability: 40.11309 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -1.55
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 2