N,2,6-trimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrimidine-4-carboxamide

• ChemBase编号: 517054
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C19H24N4O/c1-13-9-18(21-14(2)20-13)19(24)23(4)12-17-10-15-7-5-6-8-16(15)11-22(17)3/h5-9,17H,10-12H2,1-4H3
• InChIKey: QSOXCMQHMAMOKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6-trimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrimidine-4-carboxamide
• IUPAC传统名: N,2,6-trimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-4-carboxamide
• 别名: N,2,6-trimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18303785
• LogD (pH = 7.4): 1.8375618
• Log P: 2.2107162
• 摩尔折射率: 96.0495 cm^3
• 极化性: 36.34352 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.31
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3