1-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 374117
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)Cc1c(onc1C)C)CC2)NC1CC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC1CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H25N5O2/c1-11-16(12(2)26-23-11)10-18(25)24-8-6-15-17(7-9-24)20-13(3)21-19(15)22-14-4-5-14/h14H,4-10H2,1-3H3,(H,20,21,22)
• InChIKey: JLZSMZFKZPJGTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(cyclopropylamino)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: N-cyclopropyl-7-[(3,5-dimethylisoxazol-4-yl)acetyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.57108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0251787
• LogD (pH = 7.4): 1.418636
• Log P: 1.4269077
• 摩尔折射率: 101.271 cm^3
• 极化性: 36.895363 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.14
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4