7-[(2-methoxypyrimidin-5-yl)methyl]-N,2-dimethyl-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 454074
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1cnc(nc1)OC)CC2)N(CC=C)C
• Canonical SMILES: C=CCN(c1nc(C)nc2c1CCN(CC2)Cc1cnc(nc1)OC)C
• InChI: InChI=1S/C19H26N6O/c1-5-8-24(3)18-16-6-9-25(10-7-17(16)22-14(2)23-18)13-15-11-20-19(26-4)21-12-15/h5,11-12H,1,6-10,13H2,2-4H3
• InChIKey: DHALVCLYEWLKMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-methoxypyrimidin-5-yl)methyl]-N,2-dimethyl-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-[(2-methoxypyrimidin-5-yl)methyl]-N,2-dimethyl-N-(prop-2-en-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-allyl-7-[(2-methoxypyrimidin-5-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.08738511
• LogD (pH = 7.4): 1.8553077
• Log P: 2.611297
• 摩尔折射率: 104.9671 cm^3
• 极化性: 38.74137 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.06
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 6