N,N-dimethyl-5-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-1,2,4-thiadiazol-3-amine

• ChemBase编号: 709587
• 分子式: C17H24N8OS
• 平均质量: 388.49046
• 单一同位素质量: 388.17937843
• SMILES: n1c(N2Cc3c(C(=O)N4CCCC4)nc(nc3CC2)NC)snc1N(C)C
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)c1snc(n1)N(C)C
• InChI: InChI=1S/C17H24N8OS/c1-18-15-19-12-6-9-25(17-21-16(22-27-17)23(2)3)10-11(12)13(20-15)14(26)24-7-4-5-8-24/h4-10H2,1-3H3,(H,18,19,20)
• InChIKey: RZABXMUYEFSVGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-1,2,4-thiadiazol-3-amine
• IUPAC传统名: N,N-dimethyl-5-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-1,2,4-thiadiazol-3-amine
• 别名: 6-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-N-methyl-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.060638
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.02245
• LogD (pH = 7.4): 2.0240273
• Log P: 2.0240474
• 摩尔折射率: 109.5455 cm^3
• 极化性: 38.26393 Å^3
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.77
• LOG S: -1.83
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 4