2-(ethoxymethyl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 593732
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)Nc1nc(COCC)nc2c1CCNCC2
• InChI: InChI=1S/C19H27N5O2/c1-3-26-13-18-22-15-8-11-20-10-7-14(15)19(24-18)23-17(12-25-2)16-6-4-5-9-21-16/h4-6,9,17,20H,3,7-8,10-13H2,1-2H3,(H,22,23,24)
• InChIKey: KODUHASAYGXWTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N-(2-methoxy-1-pyridin-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 15.848646
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8084521
• LogD (pH = 7.4): -0.6054496
• Log P: 1.4705583
• 摩尔折射率: 102.5131 cm^3
• 极化性: 38.808617 Å^3
• 极化表面积: 81.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.54
• LOG S: 0.04
• 极化表面积: 81.19 Å^2
• 可自由旋转的化学键: 8