2-{2-methyl-4-[(prop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 701642
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: n1c(scc1C(=O)N)N1CCc2c(nc(nc2CC1)C)NCC=C
• Canonical SMILES: C=CCNc1nc(C)nc2c1CCN(CC2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C16H20N6OS/c1-3-6-18-15-11-4-7-22(8-5-12(11)19-10(2)20-15)16-21-13(9-24-16)14(17)23/h3,9H,1,4-8H2,2H3,(H2,17,23)(H,18,19,20)
• InChIKey: YEUDTBTYBZYSAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-4-[(prop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[2-methyl-4-(prop-2-en-1-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[4-(allylamino)-2-methyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.216978
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2780881
• LogD (pH = 7.4): 2.1742642
• Log P: 2.2153609
• 摩尔折射率: 96.9328 cm^3
• 极化性: 34.610638 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.18
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5