1-ethyl-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 757042
• 分子式: C20H29N5S
• 平均质量: 371.54276
• 单一同位素质量: 371.21436695
• SMILES: c1(ncc(CN(C2CCN(CC2)CC)CCc2ncccc2)cn1)SC
• Canonical SMILES: CCN1CCC(CC1)N(Cc1cnc(nc1)SC)CCc1ccccn1
• InChI: InChI=1S/C20H29N5S/c1-3-24-11-8-19(9-12-24)25(13-7-18-6-4-5-10-21-18)16-17-14-22-20(26-2)23-15-17/h4-6,10,14-15,19H,3,7-9,11-13,16H2,1-2H3
• InChIKey: MBPXPWRPAMECEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-ethyl-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• 别名: 1-ethyl-N-{[2-(methylthio)pyrimidin-5-yl]methyl}-N-(2-pyridin-2-ylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.262634
• LogD (pH = 7.4): 0.33651125
• Log P: 2.5070348
• 摩尔折射率: 110.8025 cm^3
• 极化性: 42.82449 Å^3
• 极化表面积: 45.15 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: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -1.74
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 8