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

• ChemBase编号: 458515
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCCC12N(CCC1)CCC2
• Canonical SMILES: CCOCc1nc(NCCC23CCCN3CCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H33N5O/c1-2-26-15-18-23-17-6-11-21-10-5-16(17)19(24-18)22-12-9-20-7-3-13-25(20)14-4-8-20/h21H,2-15H2,1H3,(H,22,23,24)
• InChIKey: UDTFZJSYQSZXOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.998306
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.4387574
• LogD (pH = 7.4): -3.482916
• Log P: 1.4536649
• 摩尔折射率: 107.3171 cm^3
• 极化性: 40.53817 Å^3
• 极化表面积: 62.31 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: 2.08
• LOG S: -2.59
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 7