N-[3-(1H-indazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 862491
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: n1n(c2c(c1)cccc2)CCCNc1c2c(ncn1)CCNCC2
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C18H22N6/c1-2-5-17-14(4-1)12-23-24(17)11-3-8-20-18-15-6-9-19-10-7-16(15)21-13-22-18/h1-2,4-5,12-13,19H,3,6-11H2,(H,20,21,22)
• InChIKey: XKQZYLJWLAIHCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8425244
• LogD (pH = 7.4): -0.74171525
• Log P: 1.3421116
• Molar Refractivity: 108.1499 cm^3
• Polarizability: 37.044308 Å^3
• Polar Surface Area: 67.66 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: 2.11
• LOG S: -2.35
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5