1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-(1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase编号: 498901
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: n1(cnc2c1cccc2)C(C(=O)N1Cc2c(nc(s2)N)CC1)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C16H17N5OS/c1-10(21-9-18-11-4-2-3-5-13(11)21)15(22)20-7-6-12-14(8-20)23-16(17)19-12/h2-5,9-10H,6-8H2,1H3,(H2,17,19)
• InChIKey: SMMOXMYPJTVFLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-(1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-(1,3-benzodiazol-1-yl)propan-1-one
• 别名: 5-[2-(1H-benzimidazol-1-yl)propanoyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.546242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.320634
• LogD (pH = 7.4): 1.6056409
• Log P: 1.6110784
• 摩尔折射率: 88.5699 cm^3
• 极化性: 34.67203 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.35
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 2