4-methyl-5-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,3-thiazol-2-amine

• ChemBase编号: 527448
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(C(=O)N2CCC(c3n(Cc4cnccc4)ccn3)CC2)c(nc(s1)N)C
• Canonical SMILES: Nc1nc(c(s1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C19H22N6OS/c1-13-16(27-19(20)23-13)18(26)24-8-4-15(5-9-24)17-22-7-10-25(17)12-14-3-2-6-21-11-14/h2-3,6-7,10-11,15H,4-5,8-9,12H2,1H3,(H2,20,23)
• InChIKey: DLNUOUNTSULHSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-methyl-5-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• 别名: 4-methyl-5-({4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.825543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22282742
• LogD (pH = 7.4): 1.0230757
• Log P: 1.0539383
• 摩尔折射率: 105.2316 cm^3
• 极化性: 39.223034 Å^3
• 极化表面积: 89.93 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: -0.52
• LOG S: -1.55
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4