N-(isoquinolin-5-ylmethyl)-N-methyl-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 441043
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(N2CCC(N(Cc3c4c(cncc4)ccc3)C)CC2)ncccn1
• Canonical SMILES: CN(C1CCN(CC1)c1ncccn1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C20H23N5/c1-24(15-17-5-2-4-16-14-21-11-6-19(16)17)18-7-12-25(13-8-18)20-22-9-3-10-23-20/h2-6,9-11,14,18H,7-8,12-13,15H2,1H3
• InChIKey: MTJBSDWXUQGFSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-(isoquinolin-5-ylmethyl)-N-methyl-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1699693
• LogD (pH = 7.4): -0.10403583
• Log P: 2.359649
• 摩尔折射率: 101.4539 cm^3
• 极化性: 39.616127 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.24
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4