5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 859918
• 分子式: C23H27N5O3S
• 平均质量: 453.55718
• 单一同位素质量: 453.18346075
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(CC1COCCO1)C)C
• InChI: InChI=1S/C23H27N5O3S/c1-14-10-18(15(2)32-14)20-6-7-24-23(26-20)28-21(16-4-5-16)19(11-25-28)22(29)27(3)12-17-13-30-8-9-31-17/h6-7,10-11,16-17H,4-5,8-9,12-13H2,1-3H3
• InChIKey: ZRFZCYQAEANSOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylpyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-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): 3.6351867
• LogD (pH = 7.4): 3.6351933
• Log P: 3.6351933
• 摩尔折射率: 124.0157 cm^3
• 极化性: 47.370598 Å^3
• 极化表面积: 82.37 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: 7
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.65
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6