4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase编号: 706998
• 分子式: C22H29N7
• 平均质量: 391.51256
• 单一同位素质量: 391.24844396
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C22H29N7/c1-3-12-29-16-20(17(2)27-29)21-7-11-24-22(26-21)25-18-8-13-28(14-9-18)15-19-6-4-5-10-23-19/h4-7,10-11,16,18H,3,8-9,12-15H2,1-2H3,(H,24,25,26)
• InChIKey: XAMVENVQSLOLLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC传统名: 4-(3-methyl-1-propylpyrazol-4-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• 别名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.010742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.68169516
• LogD (pH = 7.4): 2.1116593
• Log P: 2.2880147
• 摩尔折射率: 127.7784 cm^3
• 极化性: 45.206764 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -1.7
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 9