N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 479494
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C(=O)CCn1nc(cc1)C)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1ccc(n1)C)C1CC1)N(C)C
• InChI: InChI=1S/C23H29N5O/c1-16-5-6-18-14-19(23(26(3)4)24-21(18)13-16)15-28(20-7-8-20)22(29)10-12-27-11-9-17(2)25-27/h5-6,9,11,13-14,20H,7-8,10,12,15H2,1-4H3
• InChIKey: SMHRKGXIRGNTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8815532
• LogD (pH = 7.4): 3.436363
• Log P: 3.4514966
• 摩尔折射率: 127.4809 cm^3
• 极化性: 45.06513 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -5.6
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6