N-(cyclopent-3-en-1-yl)-7-(4-methylbenzoyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 633035
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1ccc(cc1)C)CC2)NC1CC=CC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCc2c(CC1)ncnc2NC1CC=CC1
• InChI: InChI=1S/C21H24N4O/c1-15-6-8-16(9-7-15)21(26)25-12-10-18-19(11-13-25)22-14-23-20(18)24-17-4-2-3-5-17/h2-3,6-9,14,17H,4-5,10-13H2,1H3,(H,22,23,24)
• InChIKey: JVEWAYUVYYYVPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopent-3-en-1-yl)-7-(4-methylbenzoyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(cyclopent-3-en-1-yl)-7-(4-methylbenzoyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-cyclopent-3-en-1-yl-7-(4-methylbenzoyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.727774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9500735
• LogD (pH = 7.4): 3.0032878
• Log P: 3.0040114
• 摩尔折射率: 106.7718 cm^3
• 极化性: 38.735176 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.09
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3