{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 335761
• 分子式: C24H32N6O
• 平均质量: 420.55048
• 单一同位素质量: 420.26375967
• SMILES: n1(c(CN(Cc2ccncc2)CC2CCN(CC2)CCOC)ccc1)c1ncccn1
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccn1c1ncccn1)Cc1ccncc1
• InChI: InChI=1S/C24H32N6O/c1-31-17-16-28-14-7-22(8-15-28)19-29(18-21-5-11-25-12-6-21)20-23-4-2-13-30(23)24-26-9-3-10-27-24/h2-6,9-13,22H,7-8,14-20H2,1H3
• InChIKey: XTYAYXRCWBWTOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-(4-pyridinylmethyl)-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.846906
• LogD (pH = 7.4): -0.63421
• Log P: 2.49867
• 摩尔折射率: 134.6092 cm^3
• 极化性: 47.82583 Å^3
• 极化表面积: 59.31 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: 7
• 质子供体: 0
• Log P: 1.75
• LOG S: -1.09
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 9