1-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 452154
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)CN1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H25N5O2/c1-11-9-12(2)20-14(19-11)3-6-18-15(22)10-21-7-4-13(5-8-21)16(17)23/h9,13H,3-8,10H2,1-2H3,(H2,17,23)(H,18,22)
• InChIKey: IACUNBPCOSNGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.178031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6515248
• LogD (pH = 7.4): -1.0425425
• Log P: -0.72873557
• 摩尔折射率: 87.6657 cm^3
• 极化性: 33.718716 Å^3
• 极化表面积: 101.21 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: -0.29
• LOG S: -2.59
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6