1-[2-(dimethylamino)-6-[3-(methylsulfanyl)propyl]-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 553094
• 分子式: C18H31N5OS
• 平均质量: 365.53664
• 单一同位素质量: 365.22493164
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)CCCSC)N1CCC(CC1)O
• Canonical SMILES: CSCCCN1CCc2c(C1)c(nc(n2)N(C)C)N1CCC(CC1)O
• InChI: InChI=1S/C18H31N5OS/c1-21(2)18-19-16-7-9-22(8-4-12-25-3)13-15(16)17(20-18)23-10-5-14(24)6-11-23/h14,24H,4-13H2,1-3H3
• InChIKey: JZTMRWGUFYSYKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-6-[3-(methylsulfanyl)propyl]-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[2-(dimethylamino)-6-[3-(methylsulfanyl)propyl]-5H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-{2-(dimethylamino)-6-[3-(methylthio)propyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3755201
• LogD (pH = 7.4): 1.4460107
• Log P: 1.8764714
• 摩尔折射率: 108.6751 cm^3
• 极化性: 40.262962 Å^3
• 极化表面积: 55.73 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.63
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6