2-(pyridin-3-yl)-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 369348
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n1c(nc2c(c1NCC[C@@H]1NCCC1)CNC2)c1cnccc1
• Canonical SMILES: C1CN[C@H](C1)CCNc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C17H22N6/c1-3-12(9-18-6-1)16-22-15-11-19-10-14(15)17(23-16)21-8-5-13-4-2-7-20-13/h1,3,6,9,13,19-20H,2,4-5,7-8,10-11H2,(H,21,22,23)/t13-/m1/s1
• InChIKey: UJZPBVBESFKURS-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-(pyridin-3-yl)-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-(3-pyridinyl)-N-{2-[(2R)-2-pyrrolidinyl]ethyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.664967
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.6117506
• LogD (pH = 7.4): -2.7861297
• Log P: 0.8897574
• 摩尔折射率: 102.5652 cm^3
• 极化性: 35.38393 Å^3

Provided by Chembridge

• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: -0.3
• LOG S: -0.2