1-methyl-4-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}imidazolidin-2-one

• ChemBase编号: 440048
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC(c2cc(N3CCCC3)ncn2)CC1
• Canonical SMILES: CN1CC(NC1=O)C(=O)N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C18H26N6O2/c1-22-11-15(21-18(22)26)17(25)24-8-4-13(5-9-24)14-10-16(20-12-19-14)23-6-2-3-7-23/h10,12-13,15H,2-9,11H2,1H3,(H,21,26)
• InChIKey: IFWUDQNBYOLHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}imidazolidin-2-one
• IUPAC传统名: 1-methyl-4-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}imidazolidin-2-one
• 别名: 1-methyl-4-({4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 12.964467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0051156096
• LogD (pH = 7.4): 0.051111013
• Log P: 0.051879346
• 摩尔折射率: 98.6443 cm^3
• 极化性: 36.87124 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.23
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3