2-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 420013
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: N1(C(Cc2c(C1)cccc2)CNc1nc(nc(c1)C1CCNCC1)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNc1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C21H29N5/c1-15-24-20(16-7-9-22-10-8-16)12-21(25-15)23-13-19-11-17-5-3-4-6-18(17)14-26(19)2/h3-6,12,16,19,22H,7-11,13-14H2,1-2H3,(H,23,24,25)
• InChIKey: MLCPDNKAEXJBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: 2-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.387915
• LogD (pH = 7.4): -0.6673434
• Log P: 2.7739742
• 摩尔折射率: 108.4886 cm^3
• 极化性: 40.90008 Å^3
• 极化表面积: 53.08 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: 2
• Log P: 2.67
• LOG S: -3.04
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4