2-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 699944
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H25N5O2/c26-19(27)14-6-8-21-17(12-14)16-7-9-22-20(24-16)23-13-15-4-3-11-25-10-2-1-5-18(15)25/h6-9,12,15,18H,1-5,10-11,13H2,(H,26,27)(H,22,23,24)/t15-,18+/m0/s1
• InChIKey: FVMOASAKJNGLPW-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6449552
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.23638226
• LogD (pH = 7.4): -0.23536922
• Log P: -0.23300825
• 摩尔折射率: 104.3361 cm^3
• 极化性: 40.548714 Å^3
• 极化表面积: 91.24 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: 6
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.13
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5