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

• ChemBase编号: 556227
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)NCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C18H20N6O/c1-12-10-14(24-25-12)11-21-18-15-4-8-20-9-5-16(15)22-17(23-18)13-2-6-19-7-3-13/h2-3,6-7,10,20H,4-5,8-9,11H2,1H3,(H,21,22,23)
• InChIKey: BFZOANKYCBIMRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.017485
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5387583
• LogD (pH = 7.4): -0.3536048
• Log P: 1.7577698
• 摩尔折射率: 107.9007 cm^3
• 极化性: 36.239178 Å^3
• 极化表面积: 88.76 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: -0.13
• LOG S: -1.84
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 4