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

• ChemBase编号: 450351
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(c2c(ncn1)CCNCC2)N(Cc1c(ccc(c1)Cl)OC)C
• Canonical SMILES: COc1ccc(cc1CN(c1ncnc2c1CCNCC2)C)Cl
• InChI: InChI=1S/C17H21ClN4O/c1-22(10-12-9-13(18)3-4-16(12)23-2)17-14-5-7-19-8-6-15(14)20-11-21-17/h3-4,9,11,19H,5-8,10H2,1-2H3
• InChIKey: RCFKPACGXXESMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(5-chloro-2-methoxybenzyl)-N-methyl-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: 1
• LogD (pH = 5.5): -0.34126195
• LogD (pH = 7.4): 0.7617291
• Log P: 2.8398054
• 摩尔折射率: 94.0798 cm^3
• 极化性: 35.3354 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 2.66
• LOG S: -2.89
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4