2,6-dimethyl-5-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 439584
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-13-17(19(25)22-14(2)21-13)10-18(24)23-9-5-7-16(11-23)26-12-15-6-3-4-8-20-15/h3-4,6,8,16H,5,7,9-12H2,1-2H3,(H,21,22,25)
• InChIKey: QCSWIVVUUQHETO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{2-oxo-2-[3-(2-pyridinylmethoxy)-1-piperidinyl]ethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.217181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14809239
• LogD (pH = 7.4): -0.14577885
• Log P: -0.13986273
• 摩尔折射率: 97.5961 cm^3
• 极化性: 37.367702 Å^3
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -0.99
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5