4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pyrimidine

• ChemBase编号: 837593
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c1(c(nn(c1)CCC)C)c1nc(N2C(c3nccs3)CCC2)ncc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)N1CCCC1c1nccs1)C
• InChI: InChI=1S/C18H22N6S/c1-3-9-23-12-14(13(2)22-23)15-6-7-20-18(21-15)24-10-4-5-16(24)17-19-8-11-25-17/h6-8,11-12,16H,3-5,9-10H2,1-2H3
• InChIKey: RBXWEAMXUSYLIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pyrimidine
• IUPAC传统名: 4-(3-methyl-1-propylpyrazol-4-yl)-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pyrimidine
• 别名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-2-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3808205
• LogD (pH = 7.4): 3.3823678
• Log P: 3.3823876
• 摩尔折射率: 111.0629 cm^3
• 极化性: 38.65225 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 3.0
• LOG S: -4.35
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5