N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine

• ChemBase编号: 719499
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: N1(c2c(nc(nc2)NCC2CN(C(=O)C3CC3)CCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNc1ncc2c(n1)CCN2c1ccccc1)C1CC1
• InChI: InChI=1S/C22H27N5O/c28-21(17-8-9-17)26-11-4-5-16(15-26)13-23-22-24-14-20-19(25-22)10-12-27(20)18-6-2-1-3-7-18/h1-3,6-7,14,16-17H,4-5,8-13,15H2,(H,23,24,25)
• InChIKey: QZORKHDQPYOBBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC传统名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• 别名: N-{[1-(cyclopropylcarbonyl)piperidin-3-yl]methyl}-5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.623327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4591112
• LogD (pH = 7.4): 2.4701252
• Log P: 2.4702675
• 摩尔折射率: 110.8175 cm^3
• 极化性: 41.45077 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.57
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5