N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 524544
• 分子式: C18H24N8O2
• 平均质量: 384.43556
• 单一同位素质量: 384.20222205
• SMILES: c1(n(nnn1)CCC(=O)NCc1nc2n(c1)cc(cc2)C)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H24N8O2/c1-14-2-3-16-20-15(12-25(16)11-14)10-19-18(27)4-5-26-17(21-22-23-26)13-24-6-8-28-9-7-24/h2-3,11-12H,4-10,13H2,1H3,(H,19,27)
• InChIKey: COKFWYOQARGVIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.078634
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4036254
• LogD (pH = 7.4): -0.6417833
• Log P: -0.61382604
• 摩尔折射率: 116.9917 cm^3
• 极化性: 39.03443 Å^3
• 极化表面积: 102.47 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: 7
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.88
• 极化表面积: 102.47 Å^2
• 可自由旋转的化学键: 7