7-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-2-amino-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 444133
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)[C@H]1[C@@H]3N(CCC1)CCCC3)CC2
• Canonical SMILES: O=C([C@@H]1CCCN2[C@@H]1CCCC2)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C17H25N5O2/c18-17-19-13-10-22(9-6-11(13)15(23)20-17)16(24)12-4-3-8-21-7-2-1-5-14(12)21/h12,14H,1-10H2,(H3,18,19,20,23)/t12-,14-/m1/s1
• InChIKey: VISGCLDZRUWQNZ-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-2-amino-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-2-amino-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-[(1R,9aR)-octahydro-2H-quinolizin-1-ylcarbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.33818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4194198
• LogD (pH = 7.4): -1.8069878
• Log P: -0.7240912
• 摩尔折射率: 91.5193 cm^3
• 极化性: 34.720005 Å^3
• 极化表面积: 91.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.73
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 1