N-(1,4-dioxan-2-ylmethyl)-N,5-dimethyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 492352
• 分子式: C20H23N5O3S
• 平均质量: 413.49332
• 单一同位素质量: 413.15216062
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C)c1ncc(c(n1)c1cccs1)C)CC1COCCO1
• InChI: InChI=1S/C20H23N5O3S/c1-13-9-21-20(23-18(13)17-5-4-8-29-17)25-14(2)16(10-22-25)19(26)24(3)11-15-12-27-6-7-28-15/h4-5,8-10,15H,6-7,11-12H2,1-3H3
• InChIKey: GTRKQJNHKQRPCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N,5-dimethyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N,5-dimethyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-N,5-dimethyl-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): 2.429821
• LogD (pH = 7.4): 2.4298298
• Log P: 2.42983
• 摩尔折射率: 111.535 cm^3
• 极化性: 42.672478 Å^3
• 极化表面积: 82.37 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: 7
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.78
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5