1-(4-methylphenyl)-4-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)pyrrolidin-2-one

• ChemBase编号: 734169
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(C(=O)CC(Nc2c3c(ncn2)CCNCC3)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(CC1=O)Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H23N5O/c1-13-2-4-15(5-3-13)24-11-14(10-18(24)25)23-19-16-6-8-20-9-7-17(16)21-12-22-19/h2-5,12,14,20H,6-11H2,1H3,(H,21,22,23)
• InChIKey: CJNLEZMYLUCAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ylamino}pyrrolidin-2-one
• 别名: 1-(4-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.45757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7347313
• LogD (pH = 7.4): -0.6338407
• Log P: 1.4487206
• 摩尔折射率: 98.884 cm^3
• 极化性: 36.87364 Å^3
• 极化表面积: 70.15 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: 1.26
• LOG S: -2.74
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3