1-(pyridin-3-ylmethyl)-N-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 384831
• 分子式: C17H19N5S
• 平均质量: 325.43126
• 单一同位素质量: 325.13611663
• SMILES: c1(c2c(ncn1)scc2)NC1CCN(Cc2cnccc2)CC1
• Canonical SMILES: c1ccc(cn1)CN1CCC(CC1)Nc1ncnc2c1ccs2
• InChI: InChI=1S/C17H19N5S/c1-2-13(10-18-6-1)11-22-7-3-14(4-8-22)21-16-15-5-9-23-17(15)20-12-19-16/h1-2,5-6,9-10,12,14H,3-4,7-8,11H2,(H,19,20,21)
• InChIKey: NLAKHPKZLPNELC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-N-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-N-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[1-(3-pyridinylmethyl)-4-piperidinyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.694054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66415095
• LogD (pH = 7.4): 1.1198757
• Log P: 1.8940648
• 摩尔折射率: 94.4291 cm^3
• 极化性: 35.729828 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -1.03
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4