4,6-dimethyl-1-(2-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}ethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 439267
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H24N8O/c1-12-9-13(2)26(18(27)24-12)8-5-19-14-3-6-25(7-4-14)17-15-16(21-10-20-15)22-11-23-17/h9-11,14,19H,3-8H2,1-2H3,(H,20,21,22,23)
• InChIKey: ZTQVUQQHUPGRTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-(2-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}ethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-(2-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}ethyl)pyrimidin-2-one
• 别名: 4,6-dimethyl-1-(2-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}ethyl)pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.959769
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.3427076
• LogD (pH = 7.4): -2.015319
• Log P: -0.5024069
• 摩尔折射率: 104.786 cm^3
• 极化性: 39.05582 Å^3
• 极化表面积: 102.4 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: 6
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.21
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 5