N,N-dimethyl-3-[({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]benzamide

• ChemBase编号: 394631
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: Cc1nc(NCc2cccc(c2)C(=O)N(C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H25N5O/c1-13-22-17-8-10-20-9-7-16(17)18(23-13)21-12-14-5-4-6-15(11-14)19(25)24(2)3/h4-6,11,20H,7-10,12H2,1-3H3,(H,21,22,23)
• InChIKey: UBERYSQMMWPPOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]benzamide
• IUPAC传统名: N,N-dimethyl-3-[({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]benzamide
• 别名: N,N-dimethyl-3-{[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 19.671373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7566912
• LogD (pH = 7.4): -0.51212245
• Log P: 1.618201
• 摩尔折射率: 102.0732 cm^3
• 极化性: 37.391674 Å^3
• 极化表面积: 70.15 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: 0.77
• LOG S: -2.33
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4