N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 825791
• 分子式: C19H26N8O2
• 平均质量: 398.46214
• 单一同位素质量: 398.21787211
• SMILES: c1(n(nnn1)CCCC(=O)NCc1nc2n(c1)ccc(c2)C)CN1CCOCC1
• Canonical SMILES: O=C(NCc1cn2c(n1)cc(cc2)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H26N8O2/c1-15-4-6-26-13-16(21-17(26)11-15)12-20-19(28)3-2-5-27-18(22-23-24-27)14-25-7-9-29-10-8-25/h4,6,11,13H,2-3,5,7-10,12,14H2,1H3,(H,20,28)
• InChIKey: XOYNNEQMRBRXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• 别名: N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.077116
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9284467
• LogD (pH = 7.4): -0.3408638
• Log P: -0.32516482
• 摩尔折射率: 121.7467 cm^3
• 极化性: 40.868774 Å^3
• 极化表面积: 102.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.28
• 极化表面积: 102.47 Å^2
• 可自由旋转的化学键: 8