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

• ChemBase编号: 755310
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: N1(C(Cc2c(C1)cccc2)CNc1nc(c2ccncc2)ccn1)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C20H21N5/c1-25-14-17-5-3-2-4-16(17)12-18(25)13-23-20-22-11-8-19(24-20)15-6-9-21-10-7-15/h2-11,18H,12-14H2,1H3,(H,22,23,24)
• InChIKey: DKQWLBPJRNBLHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• 别名: N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-4-(4-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.041261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12515657
• LogD (pH = 7.4): 1.9126298
• Log P: 2.859476
• 摩尔折射率: 101.0809 cm^3
• 极化性: 39.303547 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.49
• LOG S: -2.78
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4