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

• ChemBase编号: 603827
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1c(nc(cc1N1CCC(NCc2n[nH]cc2)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCc1n[nH]cc1
• InChI: InChI=1S/C19H29N7/c1-2-15-13-18(23-19(22-15)26-9-3-4-10-26)25-11-6-16(7-12-25)20-14-17-5-8-21-24-17/h5,8,13,16,20H,2-4,6-7,9-12,14H2,1H3,(H,21,24)
• InChIKey: BFGOIMNFKAIJQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-(1H-pyrazol-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-(1H-pyrazol-3-ylmethyl)piperidin-4-amine
• 别名: 1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-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): -1.880787
• LogD (pH = 7.4): 1.1396395
• Log P: 2.5306573
• 摩尔折射率: 106.5326 cm^3
• 极化性: 39.30267 Å^3
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.12
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 6