2-methyl-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: 832218
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)CNc1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C19H24N4O/c1-12-9-15-10-14(3-4-18(15)24-12)11-21-19-16-5-7-20-8-6-17(16)22-13(2)23-19/h3-4,10,12,20H,5-9,11H2,1-2H3,(H,21,22,23)
• InChIKey: PQDRHGSDXIWJHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-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-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-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: 19.672155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7592347
• LogD (pH = 7.4): 0.48532894
• Log P: 2.6156523
• 摩尔折射率: 97.393 cm^3
• 极化性: 36.271088 Å^3
• 极化表面积: 59.07 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: 2
• Log P: 2.36
• LOG S: -2.57
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 3