N-methyl-4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 659655
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: n1c(csc1C)CN1CCN(C(=O)c2cc(ncc2)NC)CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C16H21N5OS/c1-12-19-14(11-23-12)10-20-5-7-21(8-6-20)16(22)13-3-4-18-15(9-13)17-2/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,18)
• InChIKey: KGSNTWFPBDJEDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-methyl-4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}pyridin-2-amine
• 别名: N-methyl-4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}carbonyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28808025
• LogD (pH = 7.4): 0.5515588
• Log P: 0.55572355
• 摩尔折射率: 93.0698 cm^3
• 极化性: 34.40092 Å^3
• 极化表面积: 61.36 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: 1.35
• LOG S: -2.67
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3