1-(pyrimidin-2-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 417297
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(N2CCC(CC2)NCCN2Cc3c(CC2)cccc3)ncccn1
• Canonical SMILES: c1cnc(nc1)N1CCC(CC1)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H27N5/c1-2-5-18-16-24(12-6-17(18)4-1)15-11-21-19-7-13-25(14-8-19)20-22-9-3-10-23-20/h1-5,9-10,19,21H,6-8,11-16H2
• InChIKey: YNQYHDCVLTXYJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrimidin-2-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5491844
• LogD (pH = 7.4): -0.26318184
• Log P: 2.2633297
• 摩尔折射率: 103.1946 cm^3
• 极化性: 39.218628 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.33
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5