2-(ethoxymethyl)-N-[(2-methylphenyl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 477712
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCc1c(C)cccc1
• Canonical SMILES: CCOCc1nc(NCc2ccccc2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H26N4O/c1-3-24-13-18-22-17-9-11-20-10-8-16(17)19(23-18)21-12-15-7-5-4-6-14(15)2/h4-7,20H,3,8-13H2,1-2H3,(H,21,22,23)
• InChIKey: BIYIVSWNSIOPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-[(2-methylphenyl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N-[(2-methylphenyl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N-(2-methylbenzyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.09323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28835654
• LogD (pH = 7.4): 0.9116881
• Log P: 2.9893758
• 摩尔折射率: 99.4446 cm^3
• 极化性: 37.095455 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -2.95
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 6