4,5-dimethyl-6-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine

• ChemBase编号: 401647
• 分子式: C19H32N4
• 平均质量: 316.48418
• 单一同位素质量: 316.26269704
• SMILES: c1(N2CC(C3CCN(CC3)CC(C)C)CC2)c(c(ncn1)C)C
• Canonical SMILES: CC(CN1CCC(CC1)C1CCN(C1)c1ncnc(c1C)C)C
• InChI: InChI=1S/C19H32N4/c1-14(2)11-22-8-5-17(6-9-22)18-7-10-23(12-18)19-15(3)16(4)20-13-21-19/h13-14,17-18H,5-12H2,1-4H3
• InChIKey: XCJDUVHYPIFGLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine
• 别名: 4-[3-(1-isobutyl-4-piperidinyl)-1-pyrrolidinyl]-5,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55235994
• LogD (pH = 7.4): 0.7718079
• Log P: 3.3867934
• 摩尔折射率: 98.5284 cm^3
• 极化性: 37.221813 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.48
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4