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

• ChemBase编号: 665843
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1([nH]c(=O)c2c(n1)CCN(Cc1sc(nc1)C)CC2)N(C)C
• Canonical SMILES: Cc1ncc(s1)CN1CCc2c(CC1)c(=O)[nH]c(n2)N(C)C
• InChI: InChI=1S/C15H21N5OS/c1-10-16-8-11(22-10)9-20-6-4-12-13(5-7-20)17-15(19(2)3)18-14(12)21/h8H,4-7,9H2,1-3H3,(H,17,18,21)
• InChIKey: QIXPBEIQWBILIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[(2-methyl-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-(dimethylamino)-7-[(2-methyl-1,3-thiazol-5-yl)methyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-(dimethylamino)-7-[(2-methyl-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: 9.107235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5745516
• LogD (pH = 7.4): -0.78221446
• Log P: -0.09826788
• 摩尔折射率: 88.8441 cm^3
• 极化性: 33.047768 Å^3
• 极化表面积: 60.83 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: 1
• Log P: 0.47
• LOG S: -1.93
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3