N-[1-(6-methylpyridin-2-yl)propan-2-yl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 739796
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: c1(n(nnn1)CCCC(=O)NC(Cc1nc(ccc1)C)C)CN1CCOCC1
• Canonical SMILES: CC(Cc1cccc(n1)C)NC(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H29N7O2/c1-15-5-3-6-17(20-15)13-16(2)21-19(27)7-4-8-26-18(22-23-24-26)14-25-9-11-28-12-10-25/h3,5-6,16H,4,7-14H2,1-2H3,(H,21,27)
• InChIKey: MCRVNQURXURSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-methylpyridin-2-yl)propan-2-yl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: N-[1-(6-methylpyridin-2-yl)propan-2-yl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• 别名: N-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.2161
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.29221162
• LogD (pH = 7.4): -0.06118533
• Log P: -0.057604317
• 摩尔折射率: 118.3799 cm^3
• 极化性: 40.67863 Å^3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.06
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 9