N-[3-(dimethylamino)propyl]-5-(methoxymethyl)-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 690299
• 分子式: C21H28N6O2S
• 平均质量: 428.55102
• 单一同位素质量: 428.19944517
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)COC)C(=O)N(CCCN(C)C)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)N(CCCN(C)C)C
• InChI: InChI=1S/C21H28N6O2S/c1-15-12-22-21(24-19(15)18-8-6-11-30-18)27-17(14-29-5)16(13-23-27)20(28)26(4)10-7-9-25(2)3/h6,8,11-13H,7,9-10,14H2,1-5H3
• InChIKey: WQLKFDDAZQLUFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-5-(methoxymethyl)-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-5-(methoxymethyl)-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-[3-(dimethylamino)propyl]-5-(methoxymethyl)-N-methyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0133646
• LogD (pH = 7.4): 0.41807818
• Log P: 2.3103597
• 摩尔折射率: 120.9262 cm^3
• 极化性: 46.124115 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.19
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7