2,7-dimethyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 742283
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)NCc1cc2c(OC(C2)C)cc1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCc1ccc2c(c1)CC(O2)C)C
• InChI: InChI=1S/C20H26N4O/c1-13-10-16-11-15(4-5-19(16)25-13)12-21-20-17-6-8-24(3)9-7-18(17)22-14(2)23-20/h4-5,11,13H,6-10,12H2,1-3H3,(H,21,22,23)
• InChIKey: AXVBRVJBNONXHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2,7-dimethyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2,7-dimethyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.66945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3206366
• LogD (pH = 7.4): 2.164839
• Log P: 3.0236082
• 摩尔折射率: 102.6877 cm^3
• 极化性: 38.11373 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.36
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3