2-(ethoxymethyl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 426049
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(c2c(nc(n1)COCC)CCNCC2)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)N(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C20H29N5O/c1-4-15-6-7-16(22-12-15)13-25(3)20-17-8-10-21-11-9-18(17)23-19(24-20)14-26-5-2/h6-7,12,21H,4-5,8-11,13-14H2,1-3H3
• InChIKey: VEVUIAGPGYVEEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-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): -0.3450488
• LogD (pH = 7.4): 0.9073901
• Log P: 2.9807498
• 摩尔折射率: 105.6013 cm^3
• 极化性: 39.875977 Å^3
• 极化表面积: 63.17 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: 1
• Log P: 2.21
• LOG S: -1.37
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 7