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

• ChemBase编号: 526204
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)N(Cc1nocc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1ccccn1)Cc1nocc1
• InChI: InChI=1S/C18H20N6O/c1-24(12-13-7-11-25-23-13)18-14-5-9-19-10-6-15(14)21-17(22-18)16-4-2-3-8-20-16/h2-4,7-8,11,19H,5-6,9-10,12H2,1H3
• InChIKey: CKNPRDVHTOSWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(isoxazol-3-ylmethyl)-N-methyl-2-pyridin-2-yl-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): -0.6450464
• LogD (pH = 7.4): 0.5491904
• Log P: 2.6341493
• 摩尔折射率: 106.6138 cm^3
• 极化性: 36.324245 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: 0.68
• LOG S: -1.23
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 4