4-{4-[(cyclopent-3-en-1-yl)amino]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}pyrrolidin-2-one

• ChemBase编号: 693532
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C1CC(=O)NC1)CC2)NC1CC=CC1
• Canonical SMILES: O=C1NCC(C1)C(=O)N1CCc2c(CC1)nc(nc2NC1CC=CC1)C
• InChI: InChI=1S/C19H25N5O2/c1-12-21-16-7-9-24(19(26)13-10-17(25)20-11-13)8-6-15(16)18(22-12)23-14-4-2-3-5-14/h2-3,13-14H,4-11H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: PVAHWCQUXOZNNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(cyclopent-3-en-1-yl)amino]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 4-[4-(cyclopent-3-en-1-ylamino)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-2-one
• 别名: 4-{[4-(cyclopent-3-en-1-ylamino)-2-methyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.735195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.022398137
• LogD (pH = 7.4): 0.36755764
• Log P: 0.37572297
• 摩尔折射率: 101.3846 cm^3
• 极化性: 37.232758 Å^3
• 极化表面积: 87.22 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: 0.03
• LOG S: -3.13
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3