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

• ChemBase编号: 716054
• 分子式: C17H19N7S
• 平均质量: 353.44466
• 单一同位素质量: 353.14226464
• SMILES: n1c(nc2c(c1NCc1nnc(s1)CC)CCNC2)c1cnccc1
• Canonical SMILES: CCc1nnc(s1)CNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C17H19N7S/c1-2-14-23-24-15(25-14)10-20-17-12-5-7-19-9-13(12)21-16(22-17)11-4-3-6-18-8-11/h3-4,6,8,19H,2,5,7,9-10H2,1H3,(H,20,21,22)
• InChIKey: WARIWFSSXAKFTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.111586
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2150116
• LogD (pH = 7.4): 0.54843205
• Log P: 1.3405037
• 摩尔折射率: 110.8576 cm^3
• 极化性: 37.253735 Å^3
• 极化表面积: 88.51 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: 2
• Log P: -0.15
• LOG S: -1.95
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 5