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

• ChemBase编号: 710661
• 分子式: C25H29N5O5
• 平均质量: 479.52826
• 单一同位素质量: 479.21686905
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C1CC1)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(CC1COCCO1)C)OC
• InChI: InChI=1S/C25H29N5O5/c1-29(14-18-15-34-10-11-35-18)24(31)20-13-27-30(23(20)16-4-5-16)25-26-9-8-21(28-25)19-12-17(32-2)6-7-22(19)33-3/h6-9,12-13,16,18H,4-5,10-11,14-15H2,1-3H3
• InChIKey: KDRNLDTTWUQOHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)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-dimethoxyphenyl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylpyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-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: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.2476804
• LogD (pH = 7.4): 2.2476873
• Log P: 2.2476873
• 摩尔折射率: 129.7237 cm^3
• 极化性: 50.22957 Å^3
• 极化表面积: 100.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.28
• 极化表面积: 100.83 Å^2
• 可自由旋转的化学键: 6