N-cyclopropyl-4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperazine-2-carboxamide

• ChemBase编号: 540849
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CC(C(=O)NC2CC2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)c1nccc(n1)c1ccc(nc1C)C)NC1CC1
• InChI: InChI=1S/C19H24N6O/c1-12-3-6-15(13(2)22-12)16-7-8-21-19(24-16)25-10-9-20-17(11-25)18(26)23-14-4-5-14/h3,6-8,14,17,20H,4-5,9-11H2,1-2H3,(H,23,26)
• InChIKey: SJFMTTICELORBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-[4-(2,6-dimethyl-3-pyridinyl)-2-pyrimidinyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.837874
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2700429
• LogD (pH = 7.4): 0.71040154
• Log P: 0.95101815
• 摩尔折射率: 99.4026 cm^3
• 极化性: 39.26927 Å^3
• 极化表面积: 83.04 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: 2
• Log P: 1.34
• LOG S: -2.91
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4