N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 412505
• 分子式: C16H17N5S
• 平均质量: 311.40468
• 单一同位素质量: 311.12046657
• SMILES: c1(nc(c2ccncc2)ccn1)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(c1nccc(n1)c1ccncc1)CCc1scnc1C
• InChI: InChI=1S/C16H17N5S/c1-12-15(22-11-19-12)6-10-21(2)16-18-9-5-14(20-16)13-3-7-17-8-4-13/h3-5,7-9,11H,6,10H2,1-2H3
• InChIKey: ZRBFWIZMHHLBLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(4-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5657349
• LogD (pH = 7.4): 2.587423
• Log P: 2.5877054
• 摩尔折射率: 88.7662 cm^3
• 极化性: 34.297726 Å^3
• 极化表面积: 54.8 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: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.29
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5