5-{[methyl(thian-4-yl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 824798
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: c1(ncc(CN(C2CCSCC2)C)cn1)NCC1OCCC1
• Canonical SMILES: CN(C1CCSCC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C16H26N4OS/c1-20(14-4-7-22-8-5-14)12-13-9-17-16(18-10-13)19-11-15-3-2-6-21-15/h9-10,14-15H,2-8,11-12H2,1H3,(H,17,18,19)
• InChIKey: GTBGQKUMQWRBTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl(thian-4-yl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-{[methyl(thian-4-yl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6275004
• LogD (pH = 7.4): 0.07084417
• Log P: 1.4139457
• 摩尔折射率: 94.1126 cm^3
• 极化性: 35.59594 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.46
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6