1-{2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 477564
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CCC(c2n(ccn2)CCCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H29N5O2/c1-4-5-9-24-12-8-21-19(24)17-6-10-23(11-7-17)18(26)14-25-16(3)13-15(2)22-20(25)27/h8,12-13,17H,4-7,9-11,14H2,1-3H3
• InChIKey: QGHLNQJACISAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-4,6-dimethyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.227627
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29424903
• LogD (pH = 7.4): 0.9450229
• Log P: 0.9756822
• 摩尔折射率: 105.9333 cm^3
• 极化性: 39.82567 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.88
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6