4-cyclopropyl-6-[4-(thian-4-yl)piperazin-1-yl]pyrimidine

• ChemBase编号: 741986
• 分子式: C16H24N4S
• 平均质量: 304.45356
• 单一同位素质量: 304.17216779
• SMILES: c1(cc(C2CC2)ncn1)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: S1CCC(CC1)N1CCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C16H24N4S/c1-2-13(1)15-11-16(18-12-17-15)20-7-5-19(6-8-20)14-3-9-21-10-4-14/h11-14H,1-10H2
• InChIKey: KDZBBBDVZMAQKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-[4-(thian-4-yl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-[4-(thian-4-yl)piperazin-1-yl]pyrimidine
• 别名: 4-cyclopropyl-6-[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47164476
• LogD (pH = 7.4): 1.4525625
• Log P: 2.363183
• 摩尔折射率: 89.9583 cm^3
• 极化性: 34.09421 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.48
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3