N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 775077
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)c1cnc(nc1)c1ccncc1)C
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H20N6O/c1-12-16(13(2)24-23-12)4-3-7-20-18(25)15-10-21-17(22-11-15)14-5-8-19-9-6-14/h5-6,8-11H,3-4,7H2,1-2H3,(H,20,25)(H,23,24)
• InChIKey: NVHFOIRYUNLZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.139993
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2569268
• LogD (pH = 7.4): 1.2622583
• Log P: 1.2623272
• 摩尔折射率: 107.3488 cm^3
• 极化性: 36.206955 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.8
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6