N,N-dimethyl-7-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 381029
• 分子式: C18H19N7OS
• 平均质量: 381.45476
• 单一同位素质量: 381.13717926
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)c3ccncc3)N(C)C)CC2)c(nns1)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1snnc1C)c1ccncc1)C
• InChI: InChI=1S/C18H19N7OS/c1-11-15(27-23-22-11)18(26)25-9-6-13-14(10-25)20-16(21-17(13)24(2)3)12-4-7-19-8-5-12/h4-5,7-8H,6,9-10H2,1-3H3
• InChIKey: SZTLBSIREVIVIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2-(4-pyridinyl)-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): 1.8255948
• LogD (pH = 7.4): 1.852941
• Log P: 1.8533003
• 摩尔折射率: 115.664 cm^3
• 极化性: 38.700584 Å^3
• 极化表面积: 88.0 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: 0.3
• LOG S: -3.55
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 3