N-[2-methoxy-1-(pyridin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 403099
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(c2c(ncn1)CCNCC2)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H21N5O/c1-22-10-15(14-4-2-3-7-18-14)21-16-12-5-8-17-9-6-13(12)19-11-20-16/h2-4,7,11,15,17H,5-6,8-10H2,1H3,(H,19,20,21)
• InChIKey: FFXCHKPMKWSGSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 16.035656
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3968701
• LogD (pH = 7.4): -1.2940444
• Log P: 0.7869464
• 摩尔折射率: 86.6867 cm^3
• 极化性: 32.591385 Å^3
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.12
• LOG S: 0.52
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 5