N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 617781
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H24N4O2/c1-14-4-3-5-17(24)22(14)10-6-16(23)20-12-18(7-8-18)13-21-11-9-19-15(21)2/h3-5,9,11H,6-8,10,12-13H2,1-2H3,(H,20,23)
• InChIKey: ISPXQLFVOLCDJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)propanamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.707291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.84011275
• LogD (pH = 7.4): -0.07111735
• Log P: 0.1722408
• 摩尔折射率: 94.4677 cm^3
• 极化性: 35.1736 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.7
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7