3-{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazin-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 561154
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S1(=O)(=O)CC(N2CCN(C(=O)c3c(nc(nc3)N(C)C)C)CC2)CC1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H25N5O3S/c1-12-14(10-17-16(18-12)19(2)3)15(22)21-7-5-20(6-8-21)13-4-9-25(23,24)11-13/h10,13H,4-9,11H2,1-3H3
• InChIKey: SBPXZPFBLFVSET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazin-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazin-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 5-{[4-(1,1-dioxidotetrahydro-3-thienyl)-1-piperazinyl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2118454
• LogD (pH = 7.4): -1.1083595
• Log P: -1.1068689
• 摩尔折射率: 97.1613 cm^3
• 极化性: 37.01345 Å^3
• 极化表面积: 86.71 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: 6
• 质子供体: 0
• Log P: -0.91
• LOG S: -2.41
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3