2-(ethoxymethyl)-N-[3-(pyridin-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 657366
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCCCc1ncccc1
• Canonical SMILES: CCOCc1nc(NCCCc2ccccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H27N5O/c1-2-25-14-18-23-17-9-13-20-12-8-16(17)19(24-18)22-11-5-7-15-6-3-4-10-21-15/h3-4,6,10,20H,2,5,7-9,11-14H2,1H3,(H,22,23,24)
• InChIKey: ISGOIYSXYRHEOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-[3-(pyridin-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N-[3-(pyridin-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N-(3-pyridin-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7257799
• LogD (pH = 7.4): -0.20520985
• Log P: 1.8799922
• 摩尔折射率: 101.1787 cm^3
• 极化性: 38.03859 Å^3
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.86
• LOG S: -0.97
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 8