2-[({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amino]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 751264
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: c12n(cc(n1)CNc1[nH]c(=O)c3c(n1)CCNCC3)cc(s2)C
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CNc1nc2CCNCCc2c(=O)[nH]1
• InChI: InChI=1S/C15H18N6OS/c1-9-7-21-8-10(18-15(21)23-9)6-17-14-19-12-3-5-16-4-2-11(12)13(22)20-14/h7-8,16H,2-6H2,1H3,(H2,17,19,20,22)
• InChIKey: HNRDNYPIXYEYMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amino]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-[({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amino]-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-{[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]amino}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 8.824672
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9850986
• LogD (pH = 7.4): -1.8691658
• Log P: -0.68332595
• 摩尔折射率: 100.81 cm^3
• 极化性: 33.250076 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.01
• LOG S: -2.92
• 极化表面积: 87.11 Å^2
• 可自由旋转的化学键: 3