2-[methyl(1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 566924
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCC(CC1)N(CCO)C
• Canonical SMILES: OCCN(C1CCN(CC1)c1nc(C)nc2c1CCNCC2)C
• InChI: InChI=1S/C17H29N5O/c1-13-19-16-4-8-18-7-3-15(16)17(20-13)22-9-5-14(6-10-22)21(2)11-12-23/h14,18,23H,3-12H2,1-2H3
• InChIKey: FTAZPKGKOWKAEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[methyl(1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)amino]ethanol
• 别名: 2-{methyl[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.593284
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.2194204
• LogD (pH = 7.4): -3.6046758
• Log P: 0.6315234
• 摩尔折射率: 94.567 cm^3
• 极化性: 35.595806 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -0.38
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4