3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}-2-(thiophen-3-ylmethyl)propan-1-ol

• ChemBase编号: 338207
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1c(nccc1c1cnccc1)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C17H18N4OS/c22-11-14(8-13-4-7-23-12-13)9-20-17-19-6-3-16(21-17)15-2-1-5-18-10-15/h1-7,10,12,14,22H,8-9,11H2,(H,19,20,21)
• InChIKey: SHANXWDUBJTIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}-2-(thiophen-3-ylmethyl)propan-1-ol
• IUPAC传统名: 3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}-2-(thiophen-3-ylmethyl)propan-1-ol
• 别名: 3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}-2-(3-thienylmethyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.164698
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1978903
• LogD (pH = 7.4): 2.224352
• Log P: 2.2246988
• 摩尔折射率: 92.8453 cm^3
• 极化性: 35.87665 Å^3
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.69
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 7