N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 404566
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N(Cc1cccnc1)CCCn1cncc1
• InChI: InChI=1S/C20H21N7O/c1-16-18(27-11-3-7-23-20(27)24-16)19(28)26(14-17-5-2-6-21-13-17)10-4-9-25-12-8-22-15-25/h2-3,5-8,11-13,15H,4,9-10,14H2,1H3
• InChIKey: HFCUUFXMXKKNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-methyl-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.97482824
• LogD (pH = 7.4): -0.43932965
• Log P: -0.36965403
• 摩尔折射率: 107.392 cm^3
• 极化性: 39.49151 Å^3
• 极化表面积: 81.21 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: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -2.08
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 7