N-cyclopropyl-2-[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)amino]pyridine-4-carboxamide

• ChemBase编号: 822971
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: C(=O)(NC1CC1)c1cc(ncc1)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1ccnc(c1)NCC1COc2c(C1)cccc2)NC1CC1
• InChI: InChI=1S/C19H21N3O2/c23-19(22-16-5-6-16)15-7-8-20-18(10-15)21-11-13-9-14-3-1-2-4-17(14)24-12-13/h1-4,7-8,10,13,16H,5-6,9,11-12H2,(H,20,21)(H,22,23)
• InChIKey: RDYSLZZBDHPJDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)amino]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)amino]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[(3,4-dihydro-2H-chromen-3-ylmethyl)amino]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.43326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0620062
• LogD (pH = 7.4): 2.1498964
• Log P: 2.1511497
• 摩尔折射率: 94.0667 cm^3
• 极化性: 35.030605 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.04
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5