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

• ChemBase编号: 561373
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc(c(C(=O)NC(CN2Cc3c(CC2)cccc3)C)cn1)C)N(C)C
• Canonical SMILES: CC(NC(=O)c1cnc(nc1C)N(C)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H27N5O/c1-14(12-25-10-9-16-7-5-6-8-17(16)13-25)22-19(26)18-11-21-20(24(3)4)23-15(18)2/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,22,26)
• InChIKey: MYKARXIMRDNRLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.19708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.022948591
• LogD (pH = 7.4): 1.7393898
• Log P: 2.241833
• 摩尔折射率: 106.0236 cm^3
• 极化性: 39.320198 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.73
• LOG S: -4.11
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5