7-[2-(adamantan-1-ylsulfanyl)acetyl]-2-amino-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 500040
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)CSC13CC4CC(C1)CC(C3)C4)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)CSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H26N4O2S/c20-18-21-15-9-23(2-1-14(15)17(25)22-18)16(24)10-26-19-6-11-3-12(7-19)5-13(4-11)8-19/h11-13H,1-10H2,(H3,20,21,22,25)
• InChIKey: DTQWFVLJJZWQMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(adamantan-1-ylsulfanyl)acetyl]-2-amino-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(adamantan-1-ylsulfanyl)acetyl]-2-amino-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(1-adamantylthio)acetyl]-2-amino-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.080908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.60952634
• LogD (pH = 7.4): 0.61290765
• Log P: 0.62100554
• 摩尔折射率: 102.3794 cm^3
• 极化性: 39.2125 Å^3
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.53
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 3