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

• ChemBase编号: 479083
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1sc(nc1)N1CCOCC1)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C17H23N5O2S/c1-12-19-15-3-5-21(4-2-14(15)16(23)20-12)11-13-10-18-17(25-13)22-6-8-24-9-7-22/h10H,2-9,11H2,1H3,(H,19,20,23)
• InChIKey: KQCBLCSCPISFJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.28361
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.315195
• LogD (pH = 7.4): -0.550572
• Log P: 0.17191502
• 摩尔折射率: 98.5117 cm^3
• 极化性: 36.79534 Å^3
• 极化表面积: 70.06 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: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.72
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3