methyl 2-({2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}carbamoyl)piperidine-1-carboxylate

• ChemBase编号: 608314
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(C(=O)OC)C(C(=O)NCCc2cc(N3CCCC3)ncn2)CCCC1
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C18H27N5O3/c1-26-18(25)23-11-3-2-6-15(23)17(24)19-8-7-14-12-16(21-13-20-14)22-9-4-5-10-22/h12-13,15H,2-11H2,1H3,(H,19,24)
• InChIKey: UTAWVUPQDVXSMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}carbamoyl)piperidine-1-carboxylate
• IUPAC传统名: methyl 2-({2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}carbamoyl)piperidine-1-carboxylate
• 别名: methyl 2-[({2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}amino)carbonyl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.044886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1561955
• LogD (pH = 7.4): 1.2202578
• Log P: 1.2211404
• 摩尔折射率: 98.3109 cm^3
• 极化性: 37.160553 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.93
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6