N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide

• ChemBase编号: 330217
• 分子式: C23H37N7O2
• 平均质量: 443.58558
• 单一同位素质量: 443.30087346
• SMILES: c12n(ncn1)cc(cn2)CC(=O)N(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Cc1cnc2n(c1)ncn2)CC1CCCN1CC
• InChI: InChI=1S/C23H37N7O2/c1-3-28-8-4-5-21(28)17-29(15-19-6-9-27(10-7-19)11-12-32-2)22(31)13-20-14-24-23-25-18-26-30(23)16-20/h14,16,18-19,21H,3-13,15,17H2,1-2H3
• InChIKey: HHYIYBGGWOQPSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -5.386138
• LogD (pH = 7.4): -2.028246
• Log P: 0.7721588
• 摩尔折射率: 137.8196 cm^3
• 极化性: 48.16904 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.15
• LOG S: -0.23
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 8