4-{[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]amino}-5-methyl-N-[2-(piperidin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 536962
• 分子式: C20H29N5O3S2
• 平均质量: 451.60596
• 单一同位素质量: 451.17118181
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2)NCCN1CCCCC1
• InChI: InChI=1S/C20H29N5O3S2/c1-14-16-18(22-11-15-5-10-30(27,28)12-15)23-13-24-20(16)29-17(14)19(26)21-6-9-25-7-3-2-4-8-25/h13,15H,2-12H2,1H3,(H,21,26)(H,22,23,24)
• InChIKey: IIMXYRVNWHJDKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-5-methyl-N-[2-(piperidin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-5-methyl-N-[2-(piperidin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}-5-methyl-N-[2-(1-piperidinyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6128435
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2328491
• LogD (pH = 7.4): 0.43965727
• Log P: 0.84727794
• 摩尔折射率: 121.432 cm^3
• 极化性: 46.202335 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.19
• LOG S: -4.14
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 7