1,3-dimethyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 655354
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: n1n(c2c(c1C)c(ncn2)NCC1(Cn2c(ncc2)C)CC1)C
• Canonical SMILES: Cc1nn(c2c1c(ncn2)NCC1(CC1)Cn1ccnc1C)C
• InChI: InChI=1S/C16H21N7/c1-11-13-14(19-10-20-15(13)22(3)21-11)18-8-16(4-5-16)9-23-7-6-17-12(23)2/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,19,20)
• InChIKey: CHENRHPLTRLWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.690453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2217228
• LogD (pH = 7.4): 0.3810779
• Log P: 0.6604419
• 摩尔折射率: 101.2085 cm^3
• 极化性: 33.427937 Å^3
• 极化表面积: 73.45 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: 0.92
• LOG S: -2.26
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5