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

• ChemBase编号: 674481
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NC(c1cnccc1)CC
• Canonical SMILES: CCOCc1nc(NC(c2cccnc2)CC)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H27N5O/c1-3-16(14-6-5-9-21-12-14)23-19-15-7-10-20-11-8-17(15)22-18(24-19)13-25-4-2/h5-6,9,12,16,20H,3-4,7-8,10-11,13H2,1-2H3,(H,22,23,24)
• InChIKey: ARFKXYCSUIGEJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.159018
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1874329
• LogD (pH = 7.4): 0.081645444
• Log P: 2.1595054
• 摩尔折射率: 101.1893 cm^3
• 极化性: 38.1108 Å^3
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -0.84
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 7