4-(4-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase编号: 485841
• 分子式: C18H19N7OS
• 平均质量: 381.45476
• 单一同位素质量: 381.13717926
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)NCc1c(nns1)C
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc(NCc2snnc2C)c2c(n1)CNCC2
• InChI: InChI=1S/C18H19N7OS/c1-10-15(27-25-24-10)9-21-18-13-6-7-20-8-14(13)22-17(23-18)12-4-2-11(3-5-12)16(19)26/h2-5,20H,6-9H2,1H3,(H2,19,26)(H,21,22,23)
• InChIKey: HUZNMBHMMYQAOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC传统名: 4-(4-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• 别名: 4-(4-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.997883
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.0588884
• LogD (pH = 7.4): 0.69643337
• Log P: 1.4941273
• 摩尔折射率: 117.0407 cm^3
• 极化性: 39.168915 Å^3
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.4
• LOG S: -2.32
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 5