4-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 443604
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)c(ncs1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1scnc1C)CCc1ccccn1
• InChI: InChI=1S/C19H21N5OS/c1-14-17(26-13-23-14)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: NTZJQYSLSLTBQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 4-methyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.366644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0398883
• LogD (pH = 7.4): 1.9743443
• Log P: 2.004752
• 摩尔折射率: 103.4478 cm^3
• 极化性: 38.541107 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -4.62
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7