2-(furan-2-yl)-N-[(5-methylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 840149
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(nc2c(c1NCc1oc(cc1)C)CCNCC2)c1occc1
• Canonical SMILES: Cc1ccc(o1)CNc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C18H20N4O2/c1-12-4-5-13(24-12)11-20-17-14-6-8-19-9-7-15(14)21-18(22-17)16-3-2-10-23-16/h2-5,10,19H,6-9,11H2,1H3,(H,20,21,22)
• InChIKey: UMKHSULXFXCKQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-[(5-methylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(furan-2-yl)-N-[(5-methylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(2-furyl)-N-[(5-methyl-2-furyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.56983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7975567
• LogD (pH = 7.4): 0.399926
• Log P: 2.4804113
• 摩尔折射率: 103.9196 cm^3
• 极化性: 34.899487 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -1.61
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 4