4-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl}-6-methoxypyrimidine

• ChemBase编号: 741885
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(N2CCC(C3CN(CC(C)(C)C)CC3)CC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)C1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C19H32N4O/c1-19(2,3)13-22-8-5-16(12-22)15-6-9-23(10-7-15)17-11-18(24-4)21-14-20-17/h11,14-16H,5-10,12-13H2,1-4H3
• InChIKey: ZWPRRSLRAHLOKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl}-6-methoxypyrimidine
• IUPAC传统名: 4-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl}-6-methoxypyrimidine
• 别名: 4-{4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-piperidinyl}-6-methoxypyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.004772795
• LogD (pH = 7.4): 0.5169568
• Log P: 3.556789
• 摩尔折射率: 100.0705 cm^3
• 极化性: 38.04518 Å^3
• 极化表面积: 41.49 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: 3.72
• LOG S: -3.79
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5