7-methyl-6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase编号: 846948
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c12c(nc(nc1c1ccncc1)N)C(N(C2)C/C(=C/c1ccccc1)/C)C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1Cc2c(C1C)nc(nc2c1ccncc1)N
• InChI: InChI=1S/C22H23N5/c1-15(12-17-6-4-3-5-7-17)13-27-14-19-20(16(27)2)25-22(23)26-21(19)18-8-10-24-11-9-18/h3-12,16H,13-14H2,1-2H3,(H2,23,25,26)/b15-12+
• InChIKey: FSJFZULEJBIJIB-NTCAYCPXSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 7-methyl-6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(pyridin-4-yl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• 别名: 7-methyl-6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.3318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4567187
• LogD (pH = 7.4): 3.564977
• Log P: 3.6356091
• 摩尔折射率: 110.2582 cm^3
• 极化性: 42.918858 Å^3
• 极化表面积: 67.93 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.39
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 4