4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(3-propoxypiperidin-1-yl)pyrimidine

• ChemBase编号: 327273
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c(nn(c1C)CC)C)c1nc(N2CC(OCCC)CCC2)ncc1
• Canonical SMILES: CCCOC1CCCN(C1)c1nccc(n1)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H29N5O/c1-5-12-25-16-8-7-11-23(13-16)19-20-10-9-17(21-19)18-14(3)22-24(6-2)15(18)4/h9-10,16H,5-8,11-13H2,1-4H3
• InChIKey: JSZGDSNJMJDOLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(3-propoxypiperidin-1-yl)pyrimidine
• IUPAC传统名: 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-(3-propoxypiperidin-1-yl)pyrimidine
• 别名: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(3-propoxy-1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2806504
• LogD (pH = 7.4): 3.2831283
• Log P: 3.28316
• 摩尔折射率: 112.7816 cm^3
• 极化性: 39.26736 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 2.89
• LOG S: -4.17
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6