N-(cyclopropylmethyl)-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 552619
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)NCC1CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1ccccn1)ncn2)NCC1CC1
• InChI: InChI=1S/C19H21N5OS/c1-12-15-17(21-9-7-14-4-2-3-8-20-14)23-11-24-19(15)26-16(12)18(25)22-10-13-5-6-13/h2-4,8,11,13H,5-7,9-10H2,1H3,(H,22,25)(H,21,23,24)
• InChIKey: SHDQKZVMOCOOMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(cyclopropylmethyl)-5-methyl-4-{[2-(2-pyridinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.626758
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4373949
• LogD (pH = 7.4): 2.6821787
• Log P: 2.6864977
• Molar Refractivity: 103.8976 cm^3
• Polarizability: 38.75113 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -5.69
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7