7-(2-aminoethyl)-2-(ethoxymethyl)-N-(oxolan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 865629
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(c2c(nc(n1)COCC)CCN(CC2)CCN)NCC1OCCC1
• Canonical SMILES: CCOCc1nc2CCN(CCc2c(n1)NCC1CCCO1)CCN
• InChI: InChI=1S/C18H31N5O2/c1-2-24-13-17-21-16-6-9-23(10-7-19)8-5-15(16)18(22-17)20-12-14-4-3-11-25-14/h14H,2-13,19H2,1H3,(H,20,21,22)
• InChIKey: OYQHYYTXILVUOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-aminoethyl)-2-(ethoxymethyl)-N-(oxolan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(2-aminoethyl)-2-(ethoxymethyl)-N-(oxolan-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(2-aminoethyl)-2-(ethoxymethyl)-N-(tetrahydrofuran-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.116758
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0235264
• LogD (pH = 7.4): -1.2954313
• Log P: 0.68941265
• 摩尔折射率: 101.29 cm^3
• 极化性: 38.28206 Å^3
• 极化表面积: 85.53 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: 0.8
• LOG S: -1.42
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 8