7-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 830611
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C18H22N8O/c1-10-8-11(2)26-16(22-23-18(26)19-10)17(27)25-7-6-13-14(9-25)20-12(3)21-15(13)24(4)5/h8H,6-7,9H2,1-5H3
• InChIKey: XLCHVJPXDYKYQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-N,N,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-N,N,2-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.10118725
• LogD (pH = 7.4): 0.29259554
• Log P: 0.29567719
• 摩尔折射率: 106.5268 cm^3
• 极化性: 37.137886 Å^3
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.34
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 2