2-{4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 514134
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C21H23N7O/c1-14-5-6-16(15(2)25-14)18-7-9-24-21(26-18)28-12-10-27(11-13-28)20-17(19(22)29)4-3-8-23-20/h3-9H,10-13H2,1-2H3,(H2,22,29)
• InChIKey: DVNDRJLKANCGCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742895
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2496012
• LogD (pH = 7.4): 1.8668358
• Log P: 1.8803741
• 摩尔折射率: 112.6708 cm^3
• 极化性: 42.56557 Å^3
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.63
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 4