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

• ChemBase编号: 442323
• 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(Cc2cnccc2)CC1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NC1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C22H29N7/c1-3-11-29-16-20(17(2)27-29)21-6-10-24-22(26-21)25-19-7-12-28(13-8-19)15-18-5-4-9-23-14-18/h4-6,9-10,14,16,19H,3,7-8,11-13,15H2,1-2H3,(H,24,25,26)
• InChIKey: RPRKNXZGNJMQNV-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-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC传统名: 4-(3-methyl-1-propylpyrazol-4-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• 别名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.010743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12989444
• LogD (pH = 7.4): 1.6151738
• Log P: 2.2065427
• 摩尔折射率: 128.3006 cm^3
• 极化性: 45.205906 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