2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 439857
• Molecular Formular: C21H29N5
• Molecular Mass: 351.48846
• Monoisotopic Mass: 351.24229595
• SMILES: c1(nc(nc2c1CCNC2)C)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1nc(NCCN2CCC(C2)c2ccccc2C)c2c(n1)CNCC2
• InChI: InChI=1S/C21H29N5/c1-15-5-3-4-6-18(15)17-8-11-26(14-17)12-10-23-21-19-7-9-22-13-20(19)24-16(2)25-21/h3-6,17,22H,7-14H2,1-2H3,(H,23,24,25)
• InChIKey: BQQRYVTZCXGLMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.861883
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6606245
• LogD (pH = 7.4): 0.73403597
• Log P: 2.8665292
• Molar Refractivity: 109.0573 cm^3
• Polarizability: 40.823036 Å^3
• Polar Surface Area: 53.08 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: 2.36
• LOG S: -2.77
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5