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

• ChemBase编号: 589701
• 分子式: C16H18N8S
• 平均质量: 354.43272
• 单一同位素质量: 354.13751362
• SMILES: n1c(nc2c(c1NCCc1sc(nn1)N)CCNC2)c1cnccc1
• Canonical SMILES: Nc1nnc(s1)CCNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C16H18N8S/c17-16-24-23-13(25-16)4-7-20-15-11-3-6-19-9-12(11)21-14(22-15)10-2-1-5-18-8-10/h1-2,5,8,19H,3-4,6-7,9H2,(H2,17,24)(H,20,21,22)
• InChIKey: AIWLBPYJACIOAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.973694
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.9757348
• LogD (pH = 7.4): -0.21223892
• Log P: 0.58141613
• 摩尔折射率: 110.6631 cm^3
• 极化性: 36.55789 Å^3
• 极化表面积: 114.53 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: -0.57
• LOG S: -1.6
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 5