N-(1-methoxypropan-2-yl)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 618630
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCC(C(=O)NC(COC)C)CC1
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)c1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C18H29N5O2/c1-13(11-25-2)22-18(24)14-5-9-23(10-6-14)17-15-3-7-19-8-4-16(15)20-12-21-17/h12-14,19H,3-11H2,1-2H3,(H,22,24)
• InChIKey: MPLNQILCLRAWEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine-4-carboxamide
• 别名: N-(2-methoxy-1-methylethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.183582
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.652944
• LogD (pH = 7.4): -1.5500029
• Log P: 0.52840245
• 摩尔折射率: 98.7623 cm^3
• 极化性: 37.28441 Å^3
• 极化表面积: 79.38 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: 2
• Log P: -0.68
• LOG S: -2.46
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5