3-(5-methyl-1H-pyrazol-1-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 525613
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(cc(ncn1)C1CCN(C(=O)CCn2nccc2C)CC1)N1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncnc(c1)N1CCCC1)CCn1nccc1C
• InChI: InChI=1S/C20H28N6O/c1-16-4-8-23-26(16)13-7-20(27)25-11-5-17(6-12-25)18-14-19(22-15-21-18)24-9-2-3-10-24/h4,8,14-15,17H,2-3,5-7,9-13H2,1H3
• InChIKey: GSDHRUFNHYBPGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-pyrazol-1-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(5-methylpyrazol-1-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: 4-{1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4845542
• LogD (pH = 7.4): 1.5411614
• Log P: 1.5419337
• 摩尔折射率: 117.8458 cm^3
• 极化性: 39.695007 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.12
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5