6-methyl-2-[(2-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}ethyl)amino]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 493035
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: c12c(N3CCC(CC3)NCCNc3[nH]c(=O)cc(n3)C)ncnc1[nH]cn2
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H23N9O/c1-11-8-13(27)25-17(24-11)19-5-4-18-12-2-6-26(7-3-12)16-14-15(21-9-20-14)22-10-23-16/h8-10,12,18H,2-7H2,1H3,(H2,19,24,25,27)(H,20,21,22,23)
• InChIKey: VVWQQJWUUFDFHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[(2-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}ethyl)amino]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-[(2-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}ethyl)amino]-3H-pyrimidin-4-one
• 别名: 6-methyl-2-[(2-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}ethyl)amino]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.274178
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -3.5720315
• LogD (pH = 7.4): -1.918604
• Log P: -0.9610989
• 摩尔折射率: 103.2571 cm^3
• 极化性: 38.366093 Å^3
• 极化表面积: 123.22 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: 6
• 质子供体: 4
• Log P: 0.28
• LOG S: -3.44
• 极化表面积: 127.51 Å^2
• 可自由旋转的化学键: 6