1-[2-amino-4-(cyclopentylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(1H-pyrrol-1-yl)ethan-1-one

• ChemBase编号: 734386
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(nc2c1CCN(C(=O)Cn1cccc1)CC2)N)NC1CCCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2NC1CCCC1)N)Cn1cccc1
• InChI: InChI=1S/C19H26N6O/c20-19-22-16-8-12-25(17(26)13-24-9-3-4-10-24)11-7-15(16)18(23-19)21-14-5-1-2-6-14/h3-4,9-10,14H,1-2,5-8,11-13H2,(H3,20,21,22,23)
• InChIKey: MIWHRWKZTMGWQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-4-(cyclopentylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(1H-pyrrol-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-amino-4-(cyclopentylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(pyrrol-1-yl)ethanone
• 别名: N~4~-cyclopentyl-7-(1H-pyrrol-1-ylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.719513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69795907
• LogD (pH = 7.4): 1.7534351
• Log P: 1.8263323
• 摩尔折射率: 103.7443 cm^3
• 极化性: 38.126957 Å^3
• 极化表面积: 89.07 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: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.31
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4