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

• ChemBase编号: 689639
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1([nH]c(=O)c2c(n1)CCN(C(=O)c1c(ccc(c1)C)NC)CC2)N(C)C
• Canonical SMILES: CNc1ccc(cc1C(=O)N1CCc2c(CC1)c(=O)[nH]c(n2)N(C)C)C
• InChI: InChI=1S/C19H25N5O2/c1-12-5-6-15(20-2)14(11-12)18(26)24-9-7-13-16(8-10-24)21-19(23(3)4)22-17(13)25/h5-6,11,20H,7-10H2,1-4H3,(H,21,22,25)
• InChIKey: HAXHSTSRPAOJCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[5-methyl-2-(methylamino)benzoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-[5-methyl-2-(methylamino)benzoyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-(dimethylamino)-7-[5-methyl-2-(methylamino)benzoyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.015753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.279623
• LogD (pH = 7.4): 1.3075064
• Log P: 1.3172776
• 摩尔折射率: 104.975 cm^3
• 极化性: 37.709248 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.48
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3