N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine

• ChemBase编号: 714442
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(c2c(nc(nc2)NCC2(N(C)C)CCOCC2)CC1)c1ccccc1
• Canonical SMILES: CN(C1(CCOCC1)CNc1ncc2c(n1)CCN2c1ccccc1)C
• InChI: InChI=1S/C20H27N5O/c1-24(2)20(9-12-26-13-10-20)15-22-19-21-14-18-17(23-19)8-11-25(18)16-6-4-3-5-7-16/h3-7,14H,8-13,15H2,1-2H3,(H,21,22,23)
• InChIKey: HGFQAGAHHMQEBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.738995
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5067827
• LogD (pH = 7.4): -0.115127265
• Log P: 1.8382127
• 摩尔折射率: 105.361 cm^3
• 极化性: 39.50635 Å^3
• 极化表面积: 53.52 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.55
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5