2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 445240
• 分子式: C18H29N9O
• 平均质量: 387.48256
• 单一同位素质量: 387.24950659
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H29N9O/c1-14(2)25(3)12-16-22-23-24-27(16)13-17(28)21-10-15-6-4-9-26(11-15)18-19-7-5-8-20-18/h5,7-8,14-15H,4,6,9-13H2,1-3H3,(H,21,28)
• InChIKey: FXCSBIRTCVPCNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.96229
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.84650093
• LogD (pH = 7.4): 0.15735042
• Log P: 0.21073414
• 摩尔折射率: 120.6543 cm^3
• 极化性: 40.323643 Å^3
• 极化表面积: 104.96 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: 1
• Log P: 0.28
• LOG S: -2.62
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 7