2-cyclopentyl-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 346397
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1c(c2c(nc1C1CCCC1)CNC2)NCC(N1CCCC1)c1occc1
• Canonical SMILES: C1CCN(C1)C(c1ccco1)CNc1nc(nc2c1CNC2)C1CCCC1
• InChI: InChI=1S/C21H29N5O/c1-2-7-15(6-1)20-24-17-13-22-12-16(17)21(25-20)23-14-18(19-8-5-11-27-19)26-9-3-4-10-26/h5,8,11,15,18,22H,1-4,6-7,9-10,12-14H2,(H,23,24,25)
• InChIKey: QYTWJHIVXXNEOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-cyclopentyl-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-cyclopentyl-N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.48606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.605406
• LogD (pH = 7.4): 1.7778772
• Log P: 2.9521978
• 摩尔折射率: 107.9694 cm^3
• 极化性: 40.851532 Å^3
• 极化表面积: 66.22 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: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -2.78
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 6