1-{1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azetidin-3-yl}-2-methylpiperidine

• ChemBase编号: 845816
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(N2CC(N3C(C)CCCC3)C2)c2c(nc(n1)COCC)CCNCC2
• Canonical SMILES: CCOCc1nc(N2CC(C2)N2CCCCC2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H33N5O/c1-3-26-14-19-22-18-8-10-21-9-7-17(18)20(23-19)24-12-16(13-24)25-11-5-4-6-15(25)2/h15-16,21H,3-14H2,1-2H3
• InChIKey: QHERDSDZVQBHAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azetidin-3-yl}-2-methylpiperidine
• IUPAC传统名: 1-{1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azetidin-3-yl}-2-methylpiperidine
• 别名: 2-(ethoxymethyl)-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2782228
• LogD (pH = 7.4): -0.2958707
• Log P: 2.5033789
• 摩尔折射率: 106.3067 cm^3
• 极化性: 40.537605 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.28
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5