4-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 336864
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: c1(cc(ncn1)C1CCN(Cc2nc(sc2)C)CC1)N1CCCC1
• Canonical SMILES: Cc1scc(n1)CN1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C18H25N5S/c1-14-21-16(12-24-14)11-22-8-4-15(5-9-22)17-10-18(20-13-19-17)23-6-2-3-7-23/h10,12-13,15H,2-9,11H2,1H3
• InChIKey: LJBAZYOVUAHUOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-piperidinyl}-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6455744
• LogD (pH = 7.4): 2.1562848
• Log P: 2.3638327
• 摩尔折射率: 99.0627 cm^3
• 极化性: 37.207684 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 1.17
• LOG S: -1.7
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4