[1-(1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)piperidin-3-yl]methanol

• ChemBase编号: 716586
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C20H33N5O/c1-15-22-19-5-9-21-8-4-18(19)20(23-15)24-11-6-17(7-12-24)25-10-2-3-16(13-25)14-26/h16-17,21,26H,2-14H2,1H3
• InChIKey: MGUCVWKXOPRZCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)piperidin-3-yl]methanol
• 别名: [1'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.43145
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.6924615
• LogD (pH = 7.4): -3.0799022
• Log P: 1.138421
• 摩尔折射率: 106.7182 cm^3
• 极化性: 40.391357 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.37
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 3