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

• ChemBase编号: 692077
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(N2CCC(N3CC(CC3)COCCC)CC2)nc(cc(n1)C)C
• Canonical SMILES: CCCOCC1CCN(C1)C1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C19H32N4O/c1-4-11-24-14-17-5-8-23(13-17)18-6-9-22(10-7-18)19-20-15(2)12-16(3)21-19/h12,17-18H,4-11,13-14H2,1-3H3
• InChIKey: FYEHERRFFNJONJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{4-[3-(propoxymethyl)pyrrolidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-{4-[3-(propoxymethyl)pyrrolidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 4,6-dimethyl-2-{4-[3-(propoxymethyl)pyrrolidin-1-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4812778
• LogD (pH = 7.4): -0.27226925
• Log P: 2.0242171
• 摩尔折射率: 99.5973 cm^3
• 极化性: 37.90648 Å^3
• 极化表面积: 41.49 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: 3.51
• LOG S: -3.61
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6