4-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 515497
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(C(=O)N2CC(c3cc(nc(n3)C)N3CCCC3)CCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H24N6O2/c1-12-20-14(9-16(21-12)23-6-2-3-7-23)13-5-4-8-24(11-13)17(25)15-10-19-18(26)22-15/h9-10,13H,2-8,11H2,1H3,(H2,19,22,26)
• InChIKey: FXBMFIXDOWERTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 4-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1,3-dihydroimidazol-2-one
• 别名: 4-({3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 9.123536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5862026
• LogD (pH = 7.4): 1.9717528
• Log P: 1.9878243
• 摩尔折射率: 99.071 cm^3
• 极化性: 36.550343 Å^3
• 极化表面积: 90.46 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: 2
• Log P: 1.3
• LOG S: -2.91
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3