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

• ChemBase编号: 723469
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1([nH]c(=O)c2c(n1)CCNCC2)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(c1nc2CCNCCc2c(=O)[nH]1)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C16H23N5OS/c1-10(2)15-18-11(9-23-15)8-21(3)16-19-13-5-7-17-6-4-12(13)14(22)20-16/h9-10,17H,4-8H2,1-3H3,(H,19,20,22)
• InChIKey: BSIOARDEWNCIPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-{[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino}-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-[[(2-isopropyl-1,3-thiazol-4-yl)methyl](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: 8.79232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.143769
• LogD (pH = 7.4): -1.0363194
• Log P: 0.13200971
• 摩尔折射率: 92.4445 cm^3
• 极化性: 34.881275 Å^3
• 极化表面积: 69.62 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: 2
• Log P: 0.93
• LOG S: -2.43
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4