N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 466627
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(C(CNC(=O)c2cnc(nc2)NC(C)C)N(C)C)c(ccs1)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NCC(c1sccc1C)N(C)C)C
• InChI: InChI=1S/C17H25N5OS/c1-11(2)21-17-19-8-13(9-20-17)16(23)18-10-14(22(4)5)15-12(3)6-7-24-15/h6-9,11,14H,10H2,1-5H3,(H,18,23)(H,19,20,21)
• InChIKey: MIBKCEALRVSRRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-(isopropylamino)pyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-2-(isopropylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.671456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41739017
• LogD (pH = 7.4): 1.3556004
• Log P: 2.2781863
• 摩尔折射率: 100.2376 cm^3
• 极化性: 36.945854 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.25
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7