N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 646352
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c12c(N3CCC(NCC(c4oc(cc4)C)N(C)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CN(C(c1ccc(o1)C)CNC1CCN(CC1)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C19H27N7O/c1-13-4-5-16(27-13)15(25(2)3)10-20-14-6-8-26(9-7-14)19-17-18(22-11-21-17)23-12-24-19/h4-5,11-12,14-15,20H,6-10H2,1-3H3,(H,21,22,23,24)
• InChIKey: WPYLTPIRCMNKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine
• 别名: N~1~,N~1~-dimethyl-1-(5-methyl-2-furyl)-N~2~-[1-(9H-purin-6-yl)piperidin-4-yl]ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 8.806679
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5412953
• LogD (pH = 7.4): -0.8778892
• Log P: 0.43151075
• 摩尔折射率: 106.3264 cm^3
• 极化性: 40.458923 Å^3
• 极化表面积: 86.11 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: 2
• Log P: 2.39
• LOG S: -2.93
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 6