N6-cyclopropyl-N4-(isoquinolin-5-ylmethyl)-N4-methylpyrimidine-2,4,6-triamine

• ChemBase ID: 818740
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: n1c(cc(nc1N)NC1CC1)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C18H20N6/c1-24(11-13-4-2-3-12-10-20-8-7-15(12)13)17-9-16(21-14-5-6-14)22-18(19)23-17/h2-4,7-10,14H,5-6,11H2,1H3,(H3,19,21,22,23)
• InChIKey: RLRCQAMGJBWBSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-cyclopropyl-N4-(isoquinolin-5-ylmethyl)-N4-methylpyrimidine-2,4,6-triamine
• IUPAC Traditional name: N6-cyclopropyl-N4-(isoquinolin-5-ylmethyl)-N4-methylpyrimidine-2,4,6-triamine
• Synonyms: N~6~-cyclopropyl-N~4~-(isoquinolin-5-ylmethyl)-N~4~-methylpyrimidine-2,4,6-triamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.049818
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.145102
• LogD (pH = 7.4): 2.490536
• Log P: 2.6311746
• Molar Refractivity: 98.7352 cm^3
• Polarizability: 36.639923 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.19
• LOG S: -4.26
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 5