1-(6-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 762479
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(cc(ncn1)N(CCc1c(ncs1)C)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N(CCc1scnc1C)C
• InChI: InChI=1S/C16H23N5OS/c1-12-14(23-11-19-12)5-6-20(2)15-9-16(18-10-17-15)21-7-3-13(22)4-8-21/h9-11,13,22H,3-8H2,1-2H3
• InChIKey: HHKPBSVVQICCOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(6-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-(6-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-4-pyrimidinyl)-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): 0.36342138
• LogD (pH = 7.4): 1.5816337
• Log P: 1.7085345
• 摩尔折射率: 94.9928 cm^3
• 极化性: 34.511105 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.9
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5