1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 707260
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H27N5O/c1-12-13(2)22-24(14(12)3)8-7-17(25)23-10-15-9-20-18(19(4,5)6)21-16(15)11-23/h9H,7-8,10-11H2,1-6H3
• InChIKey: KUTOUIRMSLYETB-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}-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(trimethylpyrazol-1-yl)propan-1-one
• 别名: 2-tert-butyl-6-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.564083
• LogD (pH = 7.4): 2.5667803
• Log P: 2.566815
• 摩尔折射率: 109.7795 cm^3
• 极化性: 37.200943 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.71
• LOG S: -3.15
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4