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

• ChemBase编号: 651808
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c2c(ncn1)CCN(C(=O)C1Oc3c(C1)cccc3)CC2)NC1CC1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCc2c(CC1)ncnc2NC1CC1
• InChI: InChI=1S/C20H22N4O2/c25-20(18-11-13-3-1-2-4-17(13)26-18)24-9-7-15-16(8-10-24)21-12-22-19(15)23-14-5-6-14/h1-4,12,14,18H,5-11H2,(H,21,22,23)
• InChIKey: XDCZBFQHFBNWCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.688323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8233688
• LogD (pH = 7.4): 1.8772156
• Log P: 1.8779483
• 摩尔折射率: 99.7585 cm^3
• 极化性: 37.382645 Å^3
• 极化表面积: 67.35 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: 2.2
• LOG S: -3.63
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3