N-(1-methoxypropan-2-yl)-1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 417045
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(c2c(nc(n1)C)CNCC2)N1CCC(C(=O)NC(COC)C)CC1
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)c1nc(C)nc2c1CCNC2)C
• InChI: InChI=1S/C18H29N5O2/c1-12(11-25-3)20-18(24)14-5-8-23(9-6-14)17-15-4-7-19-10-16(15)21-13(2)22-17/h12,14,19H,4-11H2,1-3H3,(H,20,24)
• InChIKey: MKIJSCNSTWUKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidine-4-carboxamide
• 别名: N-(2-methoxy-1-methylethyl)-1-(2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.266362
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4434524
• LogD (pH = 7.4): 0.2927952
• Log P: 0.891629
• 摩尔折射率: 98.6873 cm^3
• 极化性: 37.283306 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: -0.79
• LOG S: -2.37
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5