2-methyl-5-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase ID: 350281
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cnc(nc2)C)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(c1cnc(nc1)C)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C20H29N7O/c1-15-21-12-17(13-22-15)20(28)27-10-6-16(7-11-27)19-24-23-18(25(19)2)14-26-8-4-3-5-9-26/h12-13,16H,3-11,14H2,1-2H3
• InChIKey: IQIXMRQOMLVVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC Traditional name: 2-methyl-5-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrimidine
• Synonyms: 2-methyl-5-({4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.2913281
• LogD (pH = 7.4): 0.0024519567
• Log P: 0.121277474
• Molar Refractivity: 110.5348 cm^3
• Polarizability: 40.772606 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.13
• LOG S: -3.19
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4