1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 586208
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: N1(C(=O)CN2CCN(CCC2)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H29N5O/c1-18(2,3)17-19-10-14-11-23(12-15(14)20-17)16(24)13-22-7-5-6-21(4)8-9-22/h10H,5-9,11-13H2,1-4H3
• InChIKey: KMQAAHCLZDTCNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: 2-tert-butyl-6-[(4-methyl-1,4-diazepan-1-yl)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7347301
• LogD (pH = 7.4): 0.039820068
• Log P: 1.2827852
• 摩尔折射率: 96.2399 cm^3
• 极化性: 37.039394 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.02
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3