N,N-dimethyl-7-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 378214
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c12n(c(cc(n1)C(=O)N1Cc3c(c(ncn3)N(C)C)CC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C18H22N8O/c1-11(2)15-7-13(23-18-21-10-22-26(15)18)17(27)25-6-5-12-14(8-25)19-9-20-16(12)24(3)4/h7,9-11H,5-6,8H2,1-4H3
• InChIKey: MTFHPXCLEQKKSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-N,N-dimethyl-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): 1.5874343
• LogD (pH = 7.4): 1.6080076
• Log P: 1.6082765
• 摩尔折射率: 115.0564 cm^3
• 极化性: 37.2685 Å^3
• 极化表面积: 92.41 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: 6
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.78
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 3