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

• ChemBase编号: 666166
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: N1(c2c(nc(nc2)NC(c2ncccc2)COC)CC1)c1ccccc1
• Canonical SMILES: COCC(c1ccccn1)Nc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-26-14-18(16-9-5-6-11-21-16)24-20-22-13-19-17(23-20)10-12-25(19)15-7-3-2-4-8-15/h2-9,11,13,18H,10,12,14H2,1H3,(H,22,23,24)
• InChIKey: MBNUMDLVXKPRRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.92808
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6783285
• LogD (pH = 7.4): 2.6877453
• Log P: 2.6878667
• 摩尔折射率: 101.6991 cm^3
• 极化性: 38.192425 Å^3
• 极化表面积: 63.17 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.04
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6