1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 855536
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c1(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)cc(ncn1)N
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ncnc(c1)N
• InChI: InChI=1S/C18H30N6O2/c1-26-10-6-20-18(25)14-3-2-7-24(12-14)15-4-8-23(9-5-15)17-11-16(19)21-13-22-17/h11,13-15H,2-10,12H2,1H3,(H,20,25)(H2,19,21,22)
• InChIKey: VPLUHCRJINUSLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(6-aminopyrimidin-4-yl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5649185
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.680733
• LogD (pH = 7.4): -2.1583033
• Log P: 0.1433506
• 摩尔折射率: 103.9197 cm^3
• 极化性: 38.58427 Å^3
• 极化表面积: 96.61 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: 2
• Log P: 0.12
• LOG S: -3.25
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6