1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 613000
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C2)C(=O)CCSC)NC
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1
• InChI: InChI=1S/C17H25N5O2S/c1-18-17-19-13-5-9-22(14(23)6-10-25-2)11-12(13)15(20-17)16(24)21-7-3-4-8-21/h3-11H2,1-2H3,(H,18,19,20)
• InChIKey: BNGCIABJJKXNFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-3-(methylsulfanyl)propan-1-one
• 别名: N-methyl-6-[3-(methylthio)propanoyl]-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.846167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58706576
• LogD (pH = 7.4): 0.5870859
• Log P: 0.58708614
• 摩尔折射率: 101.5298 cm^3
• 极化性: 37.466476 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.42
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5