2-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 783952
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nc(sc1)C)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H21N5OS/c1-14-23-17(13-26-14)19(25)22-12-15-6-5-10-21-18(15)24(2)11-8-16-7-3-4-9-20-16/h3-7,9-10,13H,8,11-12H2,1-2H3,(H,22,25)
• InChIKey: FMDCZKWFMZTOEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.58

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.571241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2850072
• LogD (pH = 7.4): 2.2194505
• Log P: 2.2498574
• 摩尔折射率: 103.1409 cm^3
• 极化性: 38.53876 Å^3
• 极化表面积: 71.01 Å^2