(1-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)methanamine

• ChemBase编号: 365911
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(nc(nc2c1CCNCC2)c1ccccc1)N1CC(CN)CCC1
• Canonical SMILES: NCC1CCCN(C1)c1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C20H27N5/c21-13-15-5-4-12-25(14-15)20-17-8-10-22-11-9-18(17)23-19(24-20)16-6-2-1-3-7-16/h1-3,6-7,15,22H,4-5,8-14,21H2
• InChIKey: QVCGKDBENNMRTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)methanamine
• IUPAC传统名: (1-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)methanamine
• 别名: 1-[1-(2-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6356158
• LogD (pH = 7.4): -1.6363568
• Log P: 2.8405533
• 摩尔折射率: 113.7113 cm^3
• 极化性: 39.831776 Å^3
• 极化表面积: 67.07 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: 1.39
• LOG S: -1.84
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3