6-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-9H-purin-2-amine

• ChemBase编号: 762207
• 分子式: C14H23N7
• 平均质量: 289.37932
• 单一同位素质量: 289.20149377
• SMILES: c1(N2C[C@H]([C@@H](C2)N(C)C)C(C)C)c2c(nc(n1)N)[nH]cn2
• Canonical SMILES: Nc1nc2[nH]cnc2c(n1)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C14H23N7/c1-8(2)9-5-21(6-10(9)20(3)4)13-11-12(17-7-16-11)18-14(15)19-13/h7-10H,5-6H2,1-4H3,(H3,15,16,17,18,19)/t9-,10+/m0/s1
• InChIKey: LMGDDKRVHXWXCR-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-9H-purin-2-amine
• IUPAC传统名: 6-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-9H-purin-2-amine
• 别名: 6-[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]-9H-purin-2-amine

理论计算性质

JChem

• Acid pKa: 9.857612
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8897495
• LogD (pH = 7.4): -0.45903885
• Log P: 0.9577694
• 摩尔折射率: 85.1256 cm^3
• 极化性: 31.84367 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -1.81
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 3