1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-(1H-pyrazol-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 713440
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCC(NCc2n[nH]cc2)CC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCC(CC1)NCc1n[nH]cc1
• InChI: InChI=1S/C20H25N7/c1-14-3-4-18(15(2)24-14)19-6-9-21-20(25-19)27-11-7-16(8-12-27)22-13-17-5-10-23-26-17/h3-6,9-10,16,22H,7-8,11-13H2,1-2H3,(H,23,26)
• InChIKey: DTYLXAJWSXQVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-(1H-pyrazol-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-(1H-pyrazol-3-ylmethyl)piperidin-4-amine
• 别名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-(1H-pyrazol-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.193507
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.568629
• LogD (pH = 7.4): 0.6034898
• Log P: 1.6685961
• 摩尔折射率: 106.8214 cm^3
• 极化性: 41.517933 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -2.98
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5