N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[1-(pyrimidin-4-yl)ethyl]butanamide

• ChemBase编号: 697568
• 分子式: C19H30N8O
• 平均质量: 386.4945
• 单一同位素质量: 386.25425762
• SMILES: c1(n(nnn1)CCCC(=O)N(C(c1ncncc1)C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C19H30N8O/c1-15-7-11-26(12-8-15)13-18-22-23-24-27(18)10-4-5-19(28)25(3)16(2)17-6-9-20-14-21-17/h6,9,14-16H,4-5,7-8,10-13H2,1-3H3
• InChIKey: ILVSJIDIPGUHPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[1-(pyrimidin-4-yl)ethyl]butanamide
• IUPAC传统名: N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[1-(pyrimidin-4-yl)ethyl]butanamide
• 别名: N-methyl-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[1-(4-pyrimidinyl)ethyl]butanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.83599657
• LogD (pH = 7.4): 0.4748935
• Log P: 0.5999258
• 摩尔折射率: 120.4981 cm^3
• 极化性: 41.00334 Å^3
• 极化表面积: 92.93 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: 8
• 质子供体: 0
• Log P: 0.36
• LOG S: -1.39
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 8