5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}-N,N-bis(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 694698
• Molecular Formular: C21H29N5OS
• Molecular Mass: 399.55286
• Monoisotopic Mass: 399.20928157
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCCCC1)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1sc2c(c1C)c(NCCN1CCCCC1)ncn2)CC=C
• InChI: InChI=1S/C21H29N5OS/c1-4-10-26(11-5-2)21(27)18-16(3)17-19(23-15-24-20(17)28-18)22-9-14-25-12-7-6-8-13-25/h4-5,15H,1-2,6-14H2,3H3,(H,22,23,24)
• InChIKey: ADPQLHJBLMUMCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}-N,N-bis(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}-N,N-bis(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N,N-diallyl-5-methyl-4-{[2-(1-piperidinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.400858
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6333786
• LogD (pH = 7.4): 2.3490458
• Log P: 3.6358216
• Molar Refractivity: 118.7059 cm^3
• Polarizability: 44.05643 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.94
• LOG S: -3.63
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 9