N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 773572
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(nc(c(C(=O)NCCCc2nc(c(s2)C)C)cn1)C)N(C)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)NCCCc1sc(c(n1)C)C)C
• InChI: InChI=1S/C16H23N5OS/c1-10-12(3)23-14(19-10)7-6-8-17-15(22)13-9-18-16(21(4)5)20-11(13)2/h9H,6-8H2,1-5H3,(H,17,22)
• InChIKey: TVSNGPVJOJERMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.104084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7993569
• LogD (pH = 7.4): 1.8015609
• Log P: 1.8015891
• 摩尔折射率: 93.9137 cm^3
• 极化性: 34.40983 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.23
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6