N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 313730
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1nc(NCc2ccc3c(c2)OCO3)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H20N4O2/c1-11-20-14-5-7-18-6-4-13(14)17(21-11)19-9-12-2-3-15-16(8-12)23-10-22-15/h2-3,8,18H,4-7,9-10H2,1H3,(H,19,20,21)
• InChIKey: OPBWSYGXKPAXCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 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: 19.666216
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3185961
• LogD (pH = 7.4): -0.07387382
• Log P: 2.0564535
• 摩尔折射率: 88.9683 cm^3
• 极化性: 33.347374 Å^3
• 极化表面积: 68.3 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: 2
• Log P: 1.81
• LOG S: -2.02
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 3