N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 319984
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c2c(ncn1)CCNCC2)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H20N6O/c1-24(18-15-4-7-19-8-5-16(15)21-12-22-18)11-14-9-17(23-25-14)13-3-2-6-20-10-13/h2-3,6,9-10,12,19H,4-5,7-8,11H2,1H3
• InChIKey: TYRDIUJUWQYHDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-methyl-N-[(3-pyridin-3-ylisoxazol-5-yl)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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7032945
• LogD (pH = 7.4): -0.5844186
• Log P: 1.4933817
• 摩尔折射率: 96.7386 cm^3
• 极化性: 36.99542 Å^3
• 极化表面积: 79.97 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: 1
• Log P: 0.23
• LOG S: -2.15
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 4