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

• ChemBase编号: 613471
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C)CC2)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H22N4O3/c1-12-21-16-6-8-23(13(2)24)7-5-15(16)19(22-12)20-10-14-3-4-17-18(9-14)26-11-25-17/h3-4,9H,5-8,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: KMSRVQHRAREYAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethanone
• 别名: 7-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.592512
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3828079
• LogD (pH = 7.4): 1.7694329
• Log P: 1.7774861
• 摩尔折射率: 98.5342 cm^3
• 极化性: 36.884293 Å^3
• 极化表面积: 76.58 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: 0.92
• LOG S: -2.57
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 3