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

• ChemBase编号: 552904
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(nc2c1CCNCC2)c1ccccc1)N1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)c1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C19H25N5O/c20-12-15-13-24(10-11-25-15)19-16-6-8-21-9-7-17(16)22-18(23-19)14-4-2-1-3-5-14/h1-5,15,21H,6-13,20H2
• InChIKey: AAQXVYKXXFJUEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2537518
• LogD (pH = 7.4): -1.6958252
• Log P: 2.1017745
• 摩尔折射率: 110.3048 cm^3
• 极化性: 38.657818 Å^3
• 极化表面积: 76.3 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: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -0.88
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3