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

• ChemBase编号: 680045
• 分子式: C17H20N8S
• 平均质量: 368.4593
• 单一同位素质量: 368.15316368
• SMILES: n1c(nc2c(c1NCCCc1sc(nn1)N)CCNC2)c1cnccc1
• Canonical SMILES: Nc1nnc(s1)CCCNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C17H20N8S/c18-17-25-24-14(26-17)4-2-7-21-16-12-5-8-20-10-13(12)22-15(23-16)11-3-1-6-19-9-11/h1,3,6,9,20H,2,4-5,7-8,10H2,(H2,18,25)(H,21,22,23)
• InChIKey: XMXCKSPTPCNVPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.043936
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.7015277
• LogD (pH = 7.4): 0.06197209
• Log P: 0.8557157
• 摩尔折射率: 115.4181 cm^3
• 极化性: 38.39417 Å^3
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.24
• LOG S: -1.98
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 6