2-[(thiolan-3-yl)amino]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 776993
• 分子式: C11H16N4OS
• 平均质量: 252.33594
• 单一同位素质量: 252.10448215
• SMILES: [nH]1c(nc2c(c1=O)CCNC2)NC1CCSC1
• Canonical SMILES: O=c1[nH]c(NC2CSCC2)nc2c1CCNC2
• InChI: InChI=1S/C11H16N4OS/c16-10-8-1-3-12-5-9(8)14-11(15-10)13-7-2-4-17-6-7/h7,12H,1-6H2,(H2,13,14,15,16)
• InChIKey: KVIJMGQLSQOAEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(thiolan-3-yl)amino]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(thiolan-3-ylamino)-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(tetrahydro-3-thienylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.105012
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1060817
• LogD (pH = 7.4): -1.3879371
• Log P: -0.7811737
• 摩尔折射率: 69.0852 cm^3
• 极化性: 26.241404 Å^3
• 极化表面积: 65.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.65
• LOG S: -1.79
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 2