N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 544407
• 分子式: C24H36N6O
• 平均质量: 424.58224
• 单一同位素质量: 424.2950598
• SMILES: n1(c(CN2CCC(CCC(=O)NCC3N(CCC3)CC)CC2)ccc1)c1ncccn1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C24H36N6O/c1-2-29-14-3-6-21(29)18-27-23(31)9-8-20-10-16-28(17-11-20)19-22-7-4-15-30(22)24-25-12-5-13-26-24/h4-5,7,12-13,15,20-21H,2-3,6,8-11,14,16-19H2,1H3,(H,27,31)
• InChIKey: HTHQTTGSZQJNSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-(1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.022465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5741794
• LogD (pH = 7.4): -0.19019672
• Log P: 2.5154693
• 摩尔折射率: 135.0967 cm^3
• 极化性: 48.124516 Å^3
• 极化表面积: 66.29 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: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.03
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8