N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 860530
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c12c(ncnc1CCNCC2)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H22N4O3/c1-23-15-9-17-16(24-6-7-25-17)8-12(15)10-20-18-13-2-4-19-5-3-14(13)21-11-22-18/h8-9,11,19H,2-7,10H2,1H3,(H,20,21,22)
• InChIKey: AFPIGQIOOBWANE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.184015
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0699127
• LogD (pH = 7.4): -0.96901494
• Log P: 1.1136274
• 摩尔折射率: 95.9976 cm^3
• 极化性: 35.956127 Å^3
• 极化表面积: 77.53 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: 6
• 质子供体: 2
• Log P: 1.17
• LOG S: -1.69
• 极化表面积: 77.53 Å^2
• 可自由旋转的化学键: 4