2-ethyl-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 345318
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(N(CC1N(Cc2c(C1)cccc2)C)C)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C19H24N4O/c1-4-18-20-10-16(11-21-18)19(24)23(3)13-17-9-14-7-5-6-8-15(14)12-22(17)2/h5-8,10-11,17H,4,9,12-13H2,1-3H3
• InChIKey: XPGLBTFSYAWLGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2686012
• LogD (pH = 7.4): 1.9130257
• Log P: 2.271845
• 摩尔折射率: 96.4569 cm^3
• 极化性: 36.417603 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.24
• LOG S: -3.48
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4