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

• ChemBase编号: 677607
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(cc(ncn1)C1CNCCC1)N(Cc1cc2c(N(CCC2)C)cc1)C
• Canonical SMILES: CN(c1ncnc(c1)C1CCCNC1)Cc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C21H29N5/c1-25-10-4-6-17-11-16(7-8-20(17)25)14-26(2)21-12-19(23-15-24-21)18-5-3-9-22-13-18/h7-8,11-12,15,18,22H,3-6,9-10,13-14H2,1-2H3
• InChIKey: ILWKIGHVCRCENF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15994565
• LogD (pH = 7.4): 1.232176
• Log P: 3.4600666
• 摩尔折射率: 109.2853 cm^3
• 极化性: 40.582767 Å^3
• 极化表面积: 44.29 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: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.56
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4