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

• ChemBase编号: 496327
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1c(nc2c(c1NCCN1C(=O)NCC1)CCNCC2)NC1CC1
• Canonical SMILES: O=C1NCCN1CCNc1nc(NC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C16H25N7O/c24-16-19-8-10-23(16)9-7-18-14-12-3-5-17-6-4-13(12)21-15(22-14)20-11-1-2-11/h11,17H,1-10H2,(H,19,24)(H2,18,20,21,22)
• InChIKey: WTGKOBSQFXWRSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.465623
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.9422886
• LogD (pH = 7.4): -2.5560288
• Log P: -0.3850338
• 摩尔折射率: 95.2101 cm^3
• 极化性: 34.476562 Å^3
• 极化表面积: 94.21 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 4
• Log P: -1.09
• LOG S: -2.0
• 极化表面积: 94.21 Å^2