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

• ChemBase编号: 781085
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C)CC2)NCc1nc2c(o1)cccc2
• Canonical SMILES: Cc1nc(NCc2nc3c(o2)cccc3)c2c(n1)CCN(CC2)C(=O)C
• InChI: InChI=1S/C19H21N5O2/c1-12-21-15-8-10-24(13(2)25)9-7-14(15)19(22-12)20-11-18-23-16-5-3-4-6-17(16)26-18/h3-6H,7-11H2,1-2H3,(H,20,21,22)
• InChIKey: ODENGZWTLNCZJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1,3-benzoxazol-2-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-[(1,3-benzoxazol-2-ylmethyl)amino]-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethanone
• 别名: 7-acetyl-N-(1,3-benzoxazol-2-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: 16.152782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.363476
• LogD (pH = 7.4): 1.7318488
• Log P: 1.7393247
• 摩尔折射率: 98.7594 cm^3
• 极化性: 37.895885 Å^3
• 极化表面积: 84.15 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: 0.63
• LOG S: -2.3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3