N-(oxolan-3-ylmethyl)-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 514265
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)NCC1COCC1
• Canonical SMILES: c1ccc(cc1)c1nc(NCC2COCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H24N4O/c1-2-4-15(5-3-1)18-22-17-7-10-20-9-6-16(17)19(23-18)21-12-14-8-11-24-13-14/h1-5,14,20H,6-13H2,(H,21,22,23)
• InChIKey: OPYMEVLHTGSUIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-3-ylmethyl)-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(oxolan-3-ylmethyl)-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-phenyl-N-(tetrahydrofuran-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84515816
• LogD (pH = 7.4): 0.338939
• Log P: 2.454446
• 摩尔折射率: 107.9692 cm^3
• 极化性: 37.133533 Å^3
• 极化表面积: 59.07 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: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -1.51
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 4