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

• ChemBase编号: 613638
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(c2c(nc(nc2)N(CC2(COC2)C)C)CC1)c1ccccc1
• Canonical SMILES: CN(c1ncc2c(n1)CCN2c1ccccc1)CC1(C)COC1
• InChI: InChI=1S/C18H22N4O/c1-18(12-23-13-18)11-21(2)17-19-10-16-15(20-17)8-9-22(16)14-6-4-3-5-7-14/h3-7,10H,8-9,11-13H2,1-2H3
• InChIKey: RROLMVAUWIQIHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7845707
• LogD (pH = 7.4): 2.7922456
• Log P: 2.7923443
• 摩尔折射率: 91.3932 cm^3
• 极化性: 34.295204 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.18
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4