methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]{[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine

• ChemBase编号: 861758
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: n1c(nccc1CN(Cc1cc2c(CN(C2)C)cc1)C)C(C)C
• Canonical SMILES: CN(Cc1ccnc(n1)C(C)C)Cc1ccc2c(c1)CN(C2)C
• InChI: InChI=1S/C19H26N4/c1-14(2)19-20-8-7-18(21-19)13-22(3)10-15-5-6-16-11-23(4)12-17(16)9-15/h5-9,14H,10-13H2,1-4H3
• InChIKey: GGFNLGGQWHWRCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]{[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropylpyrimidin-4-yl)methyl](methyl)[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]amine
• 别名: 1-(2-isopropylpyrimidin-4-yl)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.107057214
• LogD (pH = 7.4): 2.70099
• Log P: 3.246855
• 摩尔折射率: 96.2785 cm^3
• 极化性: 36.973232 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 1.72
• LOG S: -1.93
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5