N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 228118
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H25N5O/c1-13-15(12-19-17-7-8-21-23(13)17)18(24)20-11-14-5-4-10-22-9-3-2-6-16(14)22/h7-8,12,14,16H,2-6,9-11H2,1H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: KGMGPLRUGHIQDW-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

登记号

• PubChem SID: 164284028
• PubChem CID: 71755236

理论计算性质

• Acid pKa: 13.711537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.990472
• LogD (pH = 7.4): -0.62783784
• Log P: 1.3659471
• 摩尔折射率: 104.8809 cm^3
• 极化性: 35.475803 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds