N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}thian-4-amine

• ChemBase编号: 756455
• 分子式: C17H22N4S
• 平均质量: 314.44838
• 单一同位素质量: 314.15651772
• SMILES: n1c(ncc(c1C)C(NC1CCSCC1)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC1CCSCC1
• InChI: InChI=1S/C17H22N4S/c1-12(20-15-5-9-22-10-6-15)16-11-19-17(21-13(16)2)14-3-7-18-8-4-14/h3-4,7-8,11-12,15,20H,5-6,9-10H2,1-2H3
• InChIKey: JOYNFWAOQURBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}thian-4-amine
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}thian-4-amine
• 别名: N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1309599
• LogD (pH = 7.4): 0.19692814
• Log P: 2.1097965
• 摩尔折射率: 102.6879 cm^3
• 极化性: 36.447773 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.57
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4