N-cyclohexyl-N,4-dimethyl-5-{1-[(thian-4-yl)amino]ethyl}pyrimidin-2-amine

• ChemBase编号: 735800
• 分子式: C19H32N4S
• 平均质量: 348.54918
• 单一同位素质量: 348.23476804
• SMILES: c1(nc(c(cn1)C(NC1CCSCC1)C)C)N(C1CCCCC1)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(NC1CCSCC1)C)C1CCCCC1
• InChI: InChI=1S/C19H32N4S/c1-14(21-16-9-11-24-12-10-16)18-13-20-19(22-15(18)2)23(3)17-7-5-4-6-8-17/h13-14,16-17,21H,4-12H2,1-3H3
• InChIKey: ABXNVBRPMZYNMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N,4-dimethyl-5-{1-[(thian-4-yl)amino]ethyl}pyrimidin-2-amine
• IUPAC传统名: N-cyclohexyl-N,4-dimethyl-5-[1-(thian-4-ylamino)ethyl]pyrimidin-2-amine
• 别名: N-cyclohexyl-N,4-dimethyl-5-[1-(tetrahydro-2H-thiopyran-4-ylamino)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43928802
• LogD (pH = 7.4): 1.6174277
• Log P: 3.5947902
• 摩尔折射率: 104.8225 cm^3
• 极化性: 40.356472 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.98
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5